GENERAL INFO
Title:
000108764
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85771
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 10 O 2 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-858.678341808
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6439
-0.7312
0.7366
1.2214
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.7124
-67.2343
-78.3014
2.0866
2.8982
1.5563
JOB
|
Energies
Energy
Value
Units
SCF Done:
-858.678348587
Eh
Zero-point correction
0.159802
Eh
Thermal correction to Energy
0.172687
Eh
Thermal correction to Enthalpy
0.173632
Eh
Thermal correction to Gibbs Free Energy
0.118807
Eh
Sum of electronic and zero-point Energies
-858.518546
Eh
Sum of electronic and thermal Energies
-858.505661
Eh
Sum of electronic and thermal Enthalpies
-858.504717
Eh
Sum of electronic and thermal Free Energies
-858.559542
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.0565
46.8894
69.6990
77.5904
102.7350
111.9481
173.4346
200.3744
216.3159
238.4787
293.6511
326.8178
418.7886
434.1574
493.9727
503.4678
563.7620
603.0833
605.9424
641.0630
719.9853
825.7447
883.3836
956.1932
958.1693
999.7746
1007.1263
1041.5771
1046.1302
1049.6055
1101.4374
1135.5346
1201.1605
1229.0796
1328.5556
1375.4518
1400.7711
1405.4671
1445.9914
1452.3279
1454.5348
1456.0305
1466.2247
1471.9117
1583.1028
1608.5391
1659.8518
2982.3602
2985.9933
2994.6082
3058.6845
3070.3016
3088.4963
3099.3564
3102.3915
3117.8066
3232.2606
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6814
-0.8803
-0.5026
1.2214
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.6292
-68.4003
-77.4659
-1.7498
1.8157
-3.9266
Report data
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