GENERAL INFO
Title:
000110415
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89025
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 7 N 1 O 6 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:
-1288.03306359
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8521
-4.3926
-1.1410
6.6438
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.3132
-108.8725
-114.0161
-0.1893
0.3757
-8.0179
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1288.03304873
Eh
Zero-point correction
0.159216
Eh
Thermal correction to Energy
0.175680
Eh
Thermal correction to Enthalpy
0.176624
Eh
Thermal correction to Gibbs Free Energy
0.114819
Eh
Sum of electronic and zero-point Energies
-1287.873833
Eh
Sum of electronic and thermal Energies
-1287.857369
Eh
Sum of electronic and thermal Enthalpies
-1287.856425
Eh
Sum of electronic and thermal Free Energies
-1287.918230
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.9595
48.5592
64.5493
92.8423
99.5995
166.3107
178.4901
183.1664
192.2470
213.5788
231.3482
258.7230
297.8257
307.5142
327.4118
339.3991
341.6777
359.6846
421.1400
435.3197
452.7867
506.6775
513.0385
523.4499
540.9009
560.7625
588.8422
629.5042
648.7261
707.9595
730.6857
784.0923
789.1587
823.0860
836.6504
838.4637
886.3997
918.7520
925.3826
938.5532
954.6266
983.1631
998.1460
1054.0574
1083.5489
1128.4359
1146.9407
1176.0924
1199.1297
1213.1235
1270.8564
1275.4502
1335.0691
1374.8552
1401.1600
1429.2330
1441.7950
1458.8696
1507.3217
1579.4787
1615.4566
1646.1160
3124.3886
3149.7449
3167.4355
3178.6050
3189.4261
3477.5798
3585.3177
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4061
4.7926
1.3245
6.6436
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.7188
-106.7282
-114.6126
1.3630
-0.6504
-7.7094
Report data
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