OLINE RESOURCE ESM_1
Theoretical Chemistry Accounts
High level ab initio calculation of the stability of mercury-thiolate complexes
Mironel Enescu†* and Alain Manceau‡,
† Laboratoire Chrono Environnement UMR CNRS 6249, Faculté des Sciences et Techniques, La Bouloie, Université de Franche-Comté, 25030 Besançon cedex, France
‡ ISTerre, CNRS et Université de Grenoble, 38041, Grenoble Cedex 9, France.
* Corresponding author. Fax: +33 (0)381666522.
E-mail address: mironel.enescu @univ-fcomte.fr.
1.Gaussian 09 input file for the optimization of the complex [Hg(CH3S)2] using the basis set B4. The Cartesian coordinates are those of the optimized structure.
%nprocshared=5
%mem=12GB
%chk=hg_2th_opt.chk
# opt mp2/genecp
complex4
0 1
C 2.88358600 1.04769800 -0.65434800
S 2.22710900 -0.19338000 0.53142800
C -2.88362200 1.04757600 0.65447200
S -2.22709200 -0.19329400 -0.53149200
Hg 0.00000100 -0.17656200 -0.00000200
H 2.71841500 0.73189500 -1.69307700
H 2.44084100 2.03779100 -0.48174000
H -2.71845900 0.73161200 1.69315300
H -2.44090100 2.03770900 0.48202900
H 3.96532200 1.10063300 -0.46311500
H -3.96535700 1.10051400 0.46323000
H C 0
aug-cc-pvdz
****
S 0
aug-cc-pvtz
****
Hg 0
sdd
****
Hg 0
F 1 1.00
0.54500000 1.0000000
F 1 1.00
1.5800000 1.0000000
G 1 1.00
1.3840000 1.0000000
****
HG 0
sdd
2.Gaussian 09 input file for the optimization of the complex [Hg(CH3S)3]- using the basis set B4. The Cartesian coordinates are those of the optimized structure.
%nprocshared=8
%mem=12GB
%chk=hg_3th.chk
# opt mp2/genecp
complex4
-1 1
C 2.70847000 -1.77996400 0.00016300
S 0.92795100 -2.22629700 0.00009700
C -2.89836000 -1.45280100 0.00004200
S -2.39178800 0.31152500 -0.00006900
C 0.19078800 3.23565000 -0.00009800
S 1.46559500 1.91491700 -0.00005900
Hg -0.00044500 -0.00037600 -0.00000700
H 2.96485000 -1.19139400 -0.89394800
H 2.96477000 -1.19134000 0.89426200
H -2.51764700 -1.96977600 -0.89403300
H -2.51767900 -1.96965400 0.89420100
H -0.44723000 3.16431800 -0.89420600
H -0.44723000 3.16437000 0.89401400
H 3.30124000 -2.70973600 0.00021800
H -4.00003100 -1.49947800 0.00002600
H 0.70105400 4.21314000 -0.00012600
H C 0
aug-cc-pvdz
****
S 0
aug-cc-pvtz
****
Hg 0
sdd
****
Hg 0
F 1 1.00
0.54500000 1.0000000
F 1 1.00
1.5800000 1.0000000
G 1 1.00
1.3840000 1.0000000
****
HG 0
sdd
3.Gaussian 09 input file for the optimization of the complex [Hg(CH3S)4]2- using the basis set B4. The Cartesian coordinates are those of the optimized structure.
%nprocshared=8
%mem=12GB
%chk=hg_4th.chk
# opt mp2/genecp
complex4
-2 1
C 2.27079100 -2.26910100 0.13302900
S 1.51200400 -1.51137800 -1.35688800
C 2.26971200 2.27016200 -0.13310100
S 1.51138800 1.51202400 1.35684000
C -2.27085900 2.26898500 0.13300200
S -1.51201000 1.51130700 -1.35690400
C -2.26991800 -2.26994300 -0.13293100
S -1.51130600 -1.51198200 1.35695200
Hg 0.00001800 -0.00000700 0.00000000
H 2.75865300 -1.49200700 0.74555900
H 1.49423100 -2.75706700 0.74615300
H 2.75785200 1.49331500 -0.74572400
H 1.49288400 2.75783100 -0.74612300
H -2.75875100 1.49187100 0.74548300
H -1.49432500 2.75692900 0.74617600
H -2.75818400 -1.49302200 -0.74535900
H -1.49321000 -2.75753200 -0.74616800
H 3.02294100 -3.02101000 -0.17067800
H 3.02156500 3.02237700 0.17058100
H -3.02299400 3.02090400 -0.17071400
H -3.02170800 -3.02219800 0.17080800
H C 0
aug-cc-pvdz
****
S 0
aug-cc-pvtz
****
Hg 0
sdd
****
Hg 0
F 1 1.00
0.54500000 1.0000000
F 1 1.00
1.5800000 1.0000000
G 1 1.00
1.3840000 1.0000000
****
HG 0
sdd
4.Gaussian 09 input file for the optimization of the complex [Hg(Cys)2]2- using the basis set B4. The Cartesian coordinates are those of the optimized structure.
%nprocshared=8
%mem=12GB
%chk=hg_2cys.chk
# opt oniom(mp2/genecp:b3lyp/genecp)
complex4
-2 1 0 1 0 1
C 0 -2.96517100 0.70991100 0.28728600 H
S 0 -2.13871700 -0.51663300 -0.83187300 H
C 0 2.96523300 0.71026300 -0.28643700 H
S 0 2.13890100 -0.51839100 0.83050000 H
Hg 0 0.00008600 -0.48468800 -0.00061600 H
H 0 -3.04994200 0.27170300 1.29223700 H
H 0 -2.35111800 1.62045800 0.32806500 H
H 0 3.05025500 0.27378400 -1.29213000 H
H 0 2.35090300 1.62067100 -0.32593900 H
C 0 4.36793800 1.08492600 0.22347800 L H 3 0.0000
H 0 4.31295600 1.32859600 1.29312100 L
C 0 -4.36805500 1.08468500 -0.22185400 L H 1 0.0000
H 0 -4.31363700 1.32933000 -1.29130100 L
N 0 4.77314900 2.31402300 -0.51444000 L
H 0 5.60687000 2.67971700 -0.05315600 L
H 0 5.11920300 1.96688200 -1.41420500 L
N 0 -4.77334000 2.31323200 0.51706700 L
H 0 -5.60844400 2.67787900 0.05744300 L
H 0 -5.11713800 1.96581900 1.41755800 L
C 0 -5.42731900 -0.05307600 -0.00804900 L
C 0 5.42710200 -0.05287200 0.00929500 L
O 0 5.92459100 -0.56832800 1.04213400 L
O 0 5.69780700 -0.28749300 -1.20458000 L
O 0 -5.69416500 -0.29172400 1.20586800 L
O 0 -5.92908100 -0.56411300 -1.04106100 L
H N O C S 0
aug-cc-pvdz
****
Hg 0
sdd
****
HG 0
sdd
H N O C 0
aug-cc-pvdz
****
S 0
aug-cc-pvtz
****
Hg 0
sdd
****
Hg 0
F 1 1.00
0.54500000 1.0000000
F 1 1.00
1.5800000 1.0000000
G 1 1.00
1.3840000 1.0000000
****
HG 0
sdd
H N O C S 0
aug-cc-pvdz
****
Hg 0
sdd
****
HG 0
sdd
5.Gaussian 09 input file for the optimization of the complex [Hg(Cys)3]4- using the basis set B4. The Cartesian coordinates are those of the optimized structure.
%nprocshared=8
%mem=12GB
%chk=hg_3cys.chk
# opt oniom(mp2/genecp:b3lyp/genecp)
Title Card Required
-4 1 -1 1 -1 1
C 0 0.15285200 3.51878900 -0.24284800 H
S 0 1.29900400 2.05909600 -0.14034900 H
C 0 2.97492000 -1.89031000 -0.23571400 H
S 0 1.13894800 -2.15706100 -0.12319800 H
C 0 -3.12149400 -1.63638100 -0.21733900 H
S 0 -2.43512700 0.08978600 -0.15273400 H
Hg 0 -0.00005000 -0.00282100 -0.14938900 H
H 0 -0.26663500 3.56861700 -1.25838800 H
H 0 -0.67240700 3.38290200 0.47436300 H
H 0 3.22186000 -1.55391800 -1.25335300 H
H 0 3.27138500 -1.10498500 0.47793900 H
H 0 -2.91689900 -2.06220500 -1.21058200 H
H 0 -2.61776000 -2.25455300 0.54296400 H
C 0 3.74387000 -3.20229700 0.07362900 L H 3 0.0000
H 0 3.39575800 -3.96211300 -0.64221300 L
C 0 0.90900400 4.83801600 0.06741500 L H 1 0.0000
H 0 1.73792000 4.91734300 -0.65195600 L
C 0 -4.65241900 -1.63269300 0.03663400 L H 5 0.0000
H 0 -5.10974700 -0.98834700 -0.72920100 L
N 0 1.45629100 4.88772400 1.43860000 L
H 0 0.70297700 5.27667700 2.01015700 L
H 0 1.64047800 3.93134500 1.74506200 L
N 0 3.52197300 -3.69866400 1.44711400 L
H 0 4.23849200 -3.23894200 2.01340300 L
H 0 2.60308100 -3.38076700 1.75872000 L
N 0 -5.02153300 -1.12545200 1.37419500 L
H 0 -5.00241200 -1.94677700 1.98289300 L
H 0 -4.29902100 -0.47254000 1.68093900 L
C 0 -0.01425700 6.08831300 -0.17134500 L
C 0 -5.26150100 -3.06887200 -0.16112600 L
C 0 5.28654000 -3.02499300 -0.17410400 L
O 0 5.68309900 -3.18051000 -1.36343700 L
O 0 5.99458000 -2.74480000 0.83868800 L
O 0 -0.08059800 6.51557000 -1.35838100 L
O 0 -0.60712800 6.55737800 0.84550100 L
O 0 -5.55778100 -3.39252700 -1.34565500 L
O 0 -5.40348000 -3.77234800 0.88332000 L
H N O C S 0
aug-cc-pvdz
****
Hg 0
sdd
****
HG 0
sdd
H N O C 0
aug-cc-pvdz
****
S 0
aug-cc-pvtz
****
Hg 0
sdd
****
Hg 0
F 1 1.00
0.54500000 1.0000000
F 1 1.00
1.5800000 1.0000000
G 1 1.00
1.3840000 1.0000000
****
HG 0
sdd
H N O C S 0
aug-cc-pvdz
****
Hg 0
sdd
****
HG 0
sdd
6.Gaussian 09 input file for the optimization of the complex [Hg(CH3S)2(CH3SH)2] using the basis set B4. The Cartesian coordinates are those of the optimized structure.
%nprocshared=8
%mem=12GB
%chk=hg_4th.chk
# opt mp2/genecp
Title Card Required
0 1
C -3.52151500 -0.70905100 0.80117500
S -1.91537700 -1.52050700 1.09283700
C -1.62035500 2.22834900 0.60353200
S -1.34437300 1.59818600 -1.09527000
C 1.98316500 2.61798900 0.84340000
S 1.56195100 1.15542500 1.85390000
C 1.37769600 -2.51511900 1.02023900
S 1.81422600 -1.72339000 -0.57325300
Hg 0.18673800 -0.08221200 -0.68355600
H -3.42890800 -0.22298400 -0.18100800
H -4.33061600 -1.45037700 0.78252100
H -1.72450300 1.40084600 1.31912900
H -0.79338900 2.88046400 0.91554500
H 3.07217000 2.74750000 0.79944800
H 1.55854000 2.53402900 -0.16795000
H 1.27146600 -1.77070000 1.82470000
H 0.44867600 -3.09481800 0.92492300
H -3.71492000 0.05572000 1.56465200
H -2.55045600 2.81555100 0.57336700
H 1.54222700 3.48560300 1.35390700
H 2.20676900 -3.19506100 1.26676200
H 2.40715300 0.29722100 1.24721500
H -2.08006200 -1.79447500 2.39975000
H C 0
aug-cc-pvdz
****
S 0
aug-cc-pvtz
****
Hg 0
sdd
****
Hg 0
F 1 1.00
0.54500000 1.0000000
F 1 1.00
1.5800000 1.0000000
G 1 1.00
1.3840000 1.0000000
****
HG 0
sdd
6.Gaussian 09 input file for the optimization of the complex [Hg(CH3S)3(CH3SH)]- using the basis set B4. The Cartesian coordinates are those of the optimized structure.
%nprocshared=8
%mem=12GB
%chk=hg_4th.chk
# opt mp2/genecp
Title Card Required
-1 1
C -3.24230600 -0.11564700 1.06978200
S -1.77699800 -1.20970700 1.22822200
C -1.04082400 2.68494500 0.59937600
S -0.97155200 1.97431600 -1.09109600
C 2.67582000 2.01351900 0.03327600
S 2.50662100 1.03970300 1.56803000
C 1.20963900 -2.92438100 0.47376500
S 1.58770300 -1.70941400 -0.84774800
Hg -0.23971300 -0.21616400 -0.43855000
H -3.13108100 0.57031600 0.21394900
H -4.14138000 -0.73418700 0.91566700
H -1.62752700 2.04126000 1.27184600
H -0.02805700 2.79509600 1.01768100
H 3.46696500 1.58840400 -0.59999800
H 1.72283900 2.03915400 -0.51695800
H 1.26539800 -2.45235500 1.46770700
H 0.19823900 -3.33644900 0.34017800
H -3.37809800 0.47590100 1.99057600
H -1.51657600 3.67679600 0.53228700
H 2.95818700 3.03397900 0.33302000
H 1.95215400 -3.73654700 0.41611100
H 2.28957800 -0.13724200 0.92618500
H C 0
aug-cc-pvdz
****
S 0
aug-cc-pvtz
****
Hg 0
sdd
****
Hg 0
F 1 1.00
0.54500000 1.0000000
F 1 1.00
1.5800000 1.0000000
G 1 1.00
1.3840000 1.0000000
****
HG 0
sdd
1