GENERAL INFO
Title:
000111853
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88321
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 21 N 5 O 4 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:
-1897.75879980
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.6972
-0.3632
-0.0320
13.7021
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-270.1598
-188.3140
-199.0533
42.9882
13.7066
8.0473
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1897.75880300
Eh
Zero-point correction
0.410613
Eh
Thermal correction to Energy
0.440110
Eh
Thermal correction to Enthalpy
0.441054
Eh
Thermal correction to Gibbs Free Energy
0.346000
Eh
Sum of electronic and zero-point Energies
-1897.348190
Eh
Sum of electronic and thermal Energies
-1897.318694
Eh
Sum of electronic and thermal Enthalpies
-1897.317749
Eh
Sum of electronic and thermal Free Energies
-1897.412803
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.0301
10.4912
20.2608
22.6270
26.3365
31.8960
55.5745
61.8069
62.2903
68.1276
79.2691
98.4777
100.2281
118.5778
132.1011
144.6332
160.9710
181.5046
193.2882
197.6120
211.2432
214.7377
235.6914
237.8529
253.5692
301.8284
322.3408
335.7342
340.8187
359.8682
366.8204
384.5209
404.6108
407.7712
431.7661
437.6720
440.9144
443.1505
467.5498
484.8528
492.2488
512.0875
517.2772
529.8752
542.4584
558.9543
600.0712
612.3123
613.5774
626.7495
634.6644
660.0021
667.0429
681.5459
691.1143
702.2644
703.3534
745.2317
748.4450
748.8056
779.8873
787.5734
793.7264
796.9633
810.5533
838.8182
845.9861
847.9478
860.4214
868.2162
886.8002
917.3915
917.9367
932.4254
958.7191
973.1155
985.0751
987.6535
988.0006
990.0798
999.2365
1000.1739
1012.8137
1015.8575
1019.6314
1022.4505
1047.1911
1050.3226
1078.4469
1083.5402
1088.7803
1103.4099
1120.4074
1123.3264
1135.6782
1175.4900
1176.0456
1183.4860
1185.8554
1203.9341
1224.6241
1233.3694
1238.0973
1246.2177
1261.9910
1281.9231
1291.6617
1302.7795
1311.7610
1318.2929
1341.7723
1352.2580
1361.3145
1366.7984
1371.1751
1375.1744
1390.5040
1393.5908
1401.1007
1416.7972
1428.1190
1438.7680
1462.3976
1466.1528
1466.9492
1470.0125
1479.0495
1479.5733
1484.8536
1503.6857
1516.0972
1538.0470
1557.4862
1584.4431
1600.1486
1610.9587
1622.3368
1624.3556
2989.3795
2994.4073
3004.5263
3008.8918
3057.6809
3062.7206
3085.4489
3086.3249
3097.8798
3133.1517
3145.3322
3153.9279
3155.5207
3156.7735
3168.1762
3172.0830
3175.3852
3178.2668
3183.8604
3190.1217
3192.9228
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.2667
-3.4133
0.3339
13.7028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.1282
-171.1086
-202.8367
18.6690
0.4578
2.6678
Report data
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