GENERAL INFO
Title:
000059847
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37482
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 8 N 2 O 3 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:
-1118.12929499
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2871
-5.8687
-0.4131
5.8902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.7976
-101.7864
-100.9873
19.7586
1.7993
0.8166
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1118.12929407
Eh
Zero-point correction
0.166538
Eh
Thermal correction to Energy
0.181184
Eh
Thermal correction to Enthalpy
0.182129
Eh
Thermal correction to Gibbs Free Energy
0.122433
Eh
Sum of electronic and zero-point Energies
-1117.962756
Eh
Sum of electronic and thermal Energies
-1117.948110
Eh
Sum of electronic and thermal Enthalpies
-1117.947165
Eh
Sum of electronic and thermal Free Energies
-1118.006861
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.4644
43.3569
58.0219
66.8441
82.4784
132.3154
157.8714
173.4173
188.2649
235.0895
271.7109
323.7933
343.5508
364.8545
433.4687
434.7274
482.4769
487.9069
515.9305
547.4683
585.6118
593.1547
655.6165
676.1566
724.1326
732.0393
752.9456
762.9013
765.9596
820.2100
864.5687
902.6073
942.3763
948.0299
986.5817
1013.5331
1032.5485
1053.3046
1104.0280
1115.3164
1124.2014
1143.1004
1168.2855
1178.4849
1248.2183
1289.2678
1371.8592
1421.1910
1431.7218
1444.9769
1452.4659
1462.1174
1485.9710
1563.2375
1572.6050
1619.8205
1652.0020
1671.6609
3011.8019
3118.7740
3138.6691
3153.0483
3158.5146
3167.7229
3179.2135
3477.9869
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3847
-5.8777
0.0182
5.8903
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.3772
-102.4519
-101.1131
19.7172
-0.0863
0.0520
Report data
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