GENERAL INFO
Title:
/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-oTs_6311+Gd_ch2cl2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33157
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C10H15O3S2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1412.50458155
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.9477
4.4354
0.2081
8.2454
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.0583
-110.5147
-121.6229
0.9581
-4.4921
0.4421
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1412.50458155
Eh
Zero-point correction
0.235733
Eh
Thermal correction to Energy
0.253838
Eh
Thermal correction to Enthalpy
0.254782
Eh
Thermal correction to Gibbs Free Energy
0.185512
Eh
Sum of electronic and zero-point Energies
-1412.268848
Eh
Sum of electronic and thermal Energies
-1412.250744
Eh
Sum of electronic and thermal Enthalpies
-1412.249800
Eh
Sum of electronic and thermal Free Energies
-1412.319070
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.1991
24.8170
38.0791
43.0597
64.0388
66.6913
77.4229
87.5741
102.7719
129.7273
170.4664
204.4611
211.0514
221.5451
265.7241
279.1269
321.3295
352.6215
354.8336
391.3719
414.2651
477.2026
520.4407
547.4899
558.6534
649.0099
655.6930
660.6332
706.1825
714.9756
811.9189
817.7697
820.4255
847.5155
960.0529
964.8909
978.9084
987.1348
1000.1605
1004.3904
1014.7562
1040.4727
1065.4327
1067.8974
1098.5712
1111.0665
1121.2921
1127.4535
1147.0409
1209.2770
1230.2267
1279.4326
1317.6377
1324.9953
1336.0014
1385.6166
1421.2109
1422.1649
1427.2612
1476.7802
1488.2733
1495.3301
1498.0182
1499.2110
1500.5633
1510.0757
1529.2087
1610.9474
1639.5980
3024.1027
3024.8068
3039.4941
3053.6939
3071.8800
3082.2797
3087.1944
3101.5155
3111.4810
3121.8560
3137.8021
3156.4242
3161.4143
3184.4758
3199.1457
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.9477
4.4354
0.2081
8.2454
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.0583
-110.5147
-121.6229
0.9581
-4.4921
0.4421
Report data
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