GENERAL INFO
Title:
000112289
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88118
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 16 N 2 O 5 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:
-1691.69232686
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4195
1.3577
2.1177
2.5503
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.0270
-132.5545
-172.4061
-6.2175
7.5441
10.1709
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1691.69230291
Eh
Zero-point correction
0.326677
Eh
Thermal correction to Energy
0.351728
Eh
Thermal correction to Enthalpy
0.352672
Eh
Thermal correction to Gibbs Free Energy
0.269754
Eh
Sum of electronic and zero-point Energies
-1691.365626
Eh
Sum of electronic and thermal Energies
-1691.340575
Eh
Sum of electronic and thermal Enthalpies
-1691.339630
Eh
Sum of electronic and thermal Free Energies
-1691.422549
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.1456
19.0677
30.5102
40.7330
44.0048
91.5118
96.4267
97.0594
137.1920
138.4028
149.8603
153.6158
172.3018
180.6835
193.6315
200.6584
231.0534
241.5837
254.5851
269.3354
291.1777
293.3993
350.1009
358.7737
362.9005
378.1082
402.4519
403.3747
404.3452
424.8110
430.3985
435.6188
458.4776
467.8839
484.5793
513.5854
517.6864
556.6048
563.9735
590.2844
602.0705
616.0569
642.8155
649.0787
660.5045
678.2020
690.0532
692.3485
722.3867
733.2909
762.5616
779.6239
805.5628
806.7052
809.4552
831.0550
851.3126
856.0233
882.2066
886.5263
926.9159
929.5562
931.9079
937.0852
955.5813
978.0874
985.4492
986.0457
995.3693
1006.9255
1009.2347
1012.7101
1017.8225
1035.7136
1050.3831
1078.3767
1085.8757
1116.5782
1123.9033
1153.3218
1170.0331
1171.9175
1174.5564
1178.7451
1187.6862
1203.5852
1256.8362
1290.9867
1305.4663
1322.7480
1352.4329
1358.4571
1384.3833
1386.5959
1406.4965
1417.3184
1435.5657
1437.4334
1450.0800
1453.6929
1462.2943
1466.7303
1468.7341
1474.3009
1511.2479
1539.5385
1546.0619
1560.4374
1577.7050
1588.8373
1605.4451
1609.5042
1631.5471
2616.2442
2983.9244
3081.5468
3134.1300
3139.9366
3141.8890
3150.8519
3151.2338
3158.4900
3164.6416
3166.2691
3168.0110
3172.4804
3177.2506
3267.1032
3617.7315
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5754
-1.0775
-1.6921
2.5507
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.1009
-139.1408
-178.2953
-18.2091
-7.3872
-3.2159
Report data
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