GENERAL INFO
Title:
/Water/adducts_water/add_ch3oTs ch3Ts-och3_6311+Gd
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/32611
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C9H13O4S
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1050.13790712
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.0349
1.6398
-14.6851
19.0573
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.2457
-102.5085
-184.2436
-8.6865
-9.0985
22.4862
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1050.13790712
Eh
Zero-point correction
0.208775
Eh
Thermal correction to Energy
0.225908
Eh
Thermal correction to Enthalpy
0.226853
Eh
Thermal correction to Gibbs Free Energy
0.156630
Eh
Sum of electronic and zero-point Energies
-1049.929132
Eh
Sum of electronic and thermal Energies
-1049.911999
Eh
Sum of electronic and thermal Enthalpies
-1049.911055
Eh
Sum of electronic and thermal Free Energies
-1049.981277
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.7609
15.7672
22.3841
38.0809
46.7688
70.4908
78.5240
88.2975
104.8938
132.6266
167.3988
175.1001
204.1426
266.8779
286.0595
324.8756
352.0494
395.4707
412.2780
450.2786
494.9583
530.3815
543.5663
636.2778
644.4828
702.0913
715.4367
817.1205
820.6282
842.2540
950.5135
971.2440
988.5079
1022.6509
1030.3974
1064.3869
1074.4120
1116.6134
1152.8696
1173.2097
1174.5057
1181.7016
1196.3363
1217.3805
1234.3227
1248.6905
1252.7954
1336.7911
1343.6101
1417.6436
1432.7699
1471.4106
1482.9381
1486.3341
1488.4674
1491.3486
1493.3621
1493.9417
1495.0652
1526.5339
1611.4477
1632.3419
2845.8022
2849.1740
2849.4955
3032.7433
3072.4177
3088.3014
3118.0488
3167.1949
3182.2031
3185.7621
3189.6175
3209.4558
3214.5958
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.0349
1.6398
-14.6851
19.0573
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.2457
-102.5085
-184.2436
-8.6865
-9.0985
22.4862
Report data
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