GENERAL INFO
Title:
000108227
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86131
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 7 N 3 O 1 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:
-1021.92294515
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4013
0.6184
0.0000
0.7372
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.9921
-89.2247
-98.3286
10.4103
0.0012
0.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1021.92295038
Eh
Zero-point correction
0.153998
Eh
Thermal correction to Energy
0.165706
Eh
Thermal correction to Enthalpy
0.166650
Eh
Thermal correction to Gibbs Free Energy
0.115477
Eh
Sum of electronic and zero-point Energies
-1021.768952
Eh
Sum of electronic and thermal Energies
-1021.757244
Eh
Sum of electronic and thermal Enthalpies
-1021.756300
Eh
Sum of electronic and thermal Free Energies
-1021.807473
Eh
IR spectrum
Selected frequency:
.... select ....
Base
52.6134
74.6632
82.3482
150.5203
222.2906
258.3733
291.2225
296.1086
332.4465
381.8481
395.6061
435.9539
471.7181
493.3725
520.5417
582.9665
616.8237
627.3948
645.9262
687.3851
710.9267
721.0015
746.1135
756.9217
758.5950
797.3040
809.0496
810.7583
817.2870
851.7503
860.5095
931.7867
935.5139
948.6452
1065.7808
1115.8833
1128.1761
1165.8054
1188.3877
1214.8398
1229.5631
1261.4607
1277.0253
1297.8013
1345.3283
1399.2231
1433.8908
1451.5794
1471.7182
1509.1437
1582.4770
1606.9999
1651.5386
3120.2425
3169.9453
3175.9034
3229.0743
3259.1492
3584.8239
3585.4576
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3896
-0.6259
0.0000
0.7373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.6552
-88.7952
-98.3286
-10.5862
-0.0012
0.0003
Report data
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