GENERAL INFO
Title:
000064793
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38868
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 N 2 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:
-1005.92337707
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6840
9.6357
-0.7054
10.0273
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.9507
-100.4070
-98.9430
-3.9354
0.3018
-0.3827
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1005.92342535
Eh
Zero-point correction
0.177317
Eh
Thermal correction to Energy
0.191038
Eh
Thermal correction to Enthalpy
0.191982
Eh
Thermal correction to Gibbs Free Energy
0.136865
Eh
Sum of electronic and zero-point Energies
-1005.746108
Eh
Sum of electronic and thermal Energies
-1005.732388
Eh
Sum of electronic and thermal Enthalpies
-1005.731443
Eh
Sum of electronic and thermal Free Energies
-1005.786560
Eh
IR spectrum
Selected frequency:
.... select ....
Base
52.0857
79.9021
84.7686
115.2324
127.0476
172.1997
175.1107
217.6551
227.1989
255.4078
274.5191
321.0528
340.0560
349.2885
419.8187
433.8858
450.3280
476.5892
495.6296
562.6159
644.9329
651.7486
670.4226
715.2942
734.4911
775.3685
834.3358
872.8528
912.4439
951.4804
954.3380
997.0768
1004.5747
1024.9647
1056.8411
1092.0308
1096.5502
1124.3265
1127.0713
1178.3979
1211.1576
1234.9238
1267.0765
1345.9951
1399.9771
1412.9073
1432.0182
1433.9298
1447.5940
1452.5635
1471.9289
1486.4796
1491.8367
1533.4341
1573.4078
1612.0409
2970.2399
2979.0963
3056.7182
3071.0819
3110.7478
3119.9448
3144.7188
3159.0060
3174.1930
3190.3178
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.2800
8.5234
0.1362
10.0272
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.4042
-92.4472
-98.9824
10.8618
-0.1270
0.8373
Report data
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