GENERAL INFO
Title:
000064917
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38871
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 22 N 4 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:
-1692.37483227
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9896
-7.9336
0.4962
9.3854
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.0652
-197.1246
-187.7685
-5.8059
4.1440
-14.2579
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1692.37476845
Eh
Zero-point correction
0.400794
Eh
Thermal correction to Energy
0.429088
Eh
Thermal correction to Enthalpy
0.430032
Eh
Thermal correction to Gibbs Free Energy
0.337355
Eh
Sum of electronic and zero-point Energies
-1691.973974
Eh
Sum of electronic and thermal Energies
-1691.945681
Eh
Sum of electronic and thermal Enthalpies
-1691.944737
Eh
Sum of electronic and thermal Free Energies
-1692.037413
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.0671
12.9786
21.0254
29.7314
34.1820
41.8817
46.2758
59.0860
79.1230
91.9074
101.3930
106.2062
117.7454
120.4618
144.1729
154.5408
192.1705
198.5167
215.1290
232.3901
250.0875
271.3396
277.2753
299.8683
326.9558
331.9328
342.4628
367.7501
392.9237
404.5490
405.2796
407.4367
412.7911
447.1560
453.3335
467.3450
481.8348
487.7880
503.8870
524.6719
532.2464
559.2572
586.4148
589.0742
614.3962
617.4140
617.7151
647.7700
666.7394
695.4450
698.1030
704.5818
717.2809
739.3225
743.7959
758.1814
774.7564
793.2042
817.0863
818.8812
824.2512
848.2894
849.9919
854.0014
857.4659
868.5741
874.3348
922.0031
922.4892
942.7731
959.8868
977.9551
980.9948
982.4277
984.7216
990.1851
990.5313
995.7347
1001.8954
1003.1647
1021.9764
1025.7252
1029.6544
1041.6248
1047.0525
1056.3999
1070.0288
1087.4946
1089.6311
1109.5188
1137.3032
1159.2411
1171.8924
1172.9974
1180.1248
1186.3431
1188.7452
1189.5990
1213.7198
1252.6946
1262.3757
1278.6530
1290.8422
1309.5338
1320.0510
1339.1357
1367.8335
1378.7326
1382.9492
1390.4156
1391.1725
1394.5922
1428.8076
1440.4084
1458.3115
1470.5986
1482.8579
1484.1132
1514.8198
1579.6112
1591.0687
1596.5090
1597.9500
1605.4222
1611.6858
1613.7910
1619.1449
1639.9246
2986.3852
3020.6892
3042.2086
3110.9504
3113.5966
3127.3399
3132.3893
3140.1569
3143.5507
3146.7752
3152.3335
3154.4585
3164.9398
3166.1214
3166.4580
3174.9965
3192.7893
3322.0553
3330.3951
3510.0130
3512.3567
3657.3858
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4233
8.2743
0.2795
9.3866
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.8651
-193.8674
-188.4548
-9.4050
-2.0963
13.7061
Report data
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