GENERAL INFO
Title:
000066267
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39577
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 13 N 3 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:
-1289.84967277
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6194
-7.8628
-5.8164
9.9134
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.5534
-137.2536
-116.4813
23.7138
-18.8505
-1.6197
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1289.84965550
Eh
Zero-point correction
0.244645
Eh
Thermal correction to Energy
0.263968
Eh
Thermal correction to Enthalpy
0.264912
Eh
Thermal correction to Gibbs Free Energy
0.195197
Eh
Sum of electronic and zero-point Energies
-1289.605011
Eh
Sum of electronic and thermal Energies
-1289.585688
Eh
Sum of electronic and thermal Enthalpies
-1289.584743
Eh
Sum of electronic and thermal Free Energies
-1289.654458
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.0488
27.3441
38.0189
52.4713
66.8096
96.2793
111.8313
138.4068
152.4621
183.7102
208.0863
226.1387
271.3495
277.8655
298.4602
328.5596
332.1459
374.3168
378.6655
400.2197
410.1219
412.8848
413.6773
415.2062
424.0076
476.5660
506.9986
522.7991
531.8056
571.6027
593.9904
606.7325
621.8843
624.4995
687.6333
712.3577
723.2084
730.4183
777.2255
809.2473
818.1457
824.4055
830.3126
836.9945
869.6798
917.3027
951.8558
956.8313
963.8378
969.2932
983.5976
990.0222
993.1905
1020.2644
1043.9279
1052.5506
1059.1396
1119.2990
1129.0886
1178.6411
1183.8116
1265.2279
1284.0206
1296.3990
1308.5692
1317.9676
1382.4788
1398.7045
1407.1210
1429.7098
1478.1965
1490.2445
1510.3377
1588.7958
1592.9259
1604.4145
1614.1893
1616.5302
1646.3016
1665.3736
3116.2502
3130.2542
3132.3556
3153.8040
3156.9242
3159.4479
3160.6538
3194.3279
3528.9601
3542.7756
3564.4131
3695.9445
3703.7589
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7922
-7.8558
-5.7750
9.9135
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.8337
-135.4351
-116.7478
24.3576
-18.6419
-1.1678
Report data
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