GENERAL INFO
Title:
000054162
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34936
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 10 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:
-1195.44854076
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9014
1.2394
0.1276
2.2733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.6761
-114.8172
-114.1084
-12.9784
-2.5179
-0.0203
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1195.44851146
Eh
Zero-point correction
0.199897
Eh
Thermal correction to Energy
0.216387
Eh
Thermal correction to Enthalpy
0.217331
Eh
Thermal correction to Gibbs Free Energy
0.153913
Eh
Sum of electronic and zero-point Energies
-1195.248614
Eh
Sum of electronic and thermal Energies
-1195.232124
Eh
Sum of electronic and thermal Enthalpies
-1195.231180
Eh
Sum of electronic and thermal Free Energies
-1195.294598
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.4516
38.5586
45.7122
67.6740
92.6394
130.4819
131.3164
148.3675
200.0513
202.3256
211.3096
241.2464
281.4966
282.6682
337.2605
355.4403
378.3548
428.8002
473.7552
488.1784
512.5042
520.4186
584.2632
584.3953
594.1375
615.8969
631.0003
671.9343
687.2187
704.1358
721.5748
783.1325
788.0594
842.0271
849.4539
863.3597
876.4077
916.7907
946.8631
966.3291
972.2831
979.6781
995.3027
1013.9868
1048.8922
1064.6465
1096.4493
1130.7471
1201.4285
1225.0716
1236.4354
1256.6226
1267.0908
1329.4666
1348.2956
1354.8091
1381.5307
1396.2001
1420.6598
1452.7261
1457.4378
1464.9688
1545.4329
1559.8173
1604.0545
1623.3381
1636.1701
1659.7178
3011.8999
3131.8428
3138.9653
3141.8722
3148.5438
3166.3851
3172.8922
3174.9361
3183.0735
3529.0961
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8794
1.2793
0.0173
2.2735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.3628
-115.0585
-114.1386
13.0872
-0.0071
-0.0556
Report data
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