GENERAL INFO
Title:
000110523
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88985
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 20 N 4 O 9 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:
-2103.99835165
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.4308
-1.8817
-0.4849
6.7179
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-264.9935
-209.4410
-214.1142
11.2761
11.0711
10.2629
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2103.99838258
Eh
Zero-point correction
0.392090
Eh
Thermal correction to Energy
0.427380
Eh
Thermal correction to Enthalpy
0.428324
Eh
Thermal correction to Gibbs Free Energy
0.319848
Eh
Sum of electronic and zero-point Energies
-2103.606292
Eh
Sum of electronic and thermal Energies
-2103.571003
Eh
Sum of electronic and thermal Enthalpies
-2103.570059
Eh
Sum of electronic and thermal Free Energies
-2103.678534
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6545
13.5072
20.2445
25.3682
39.8527
41.2460
50.3971
53.2203
60.7316
67.1515
71.8892
74.5425
84.2017
88.2209
98.7585
111.5441
113.8749
116.7872
132.8611
139.4235
148.1902
173.8676
185.6966
187.1739
195.2584
204.6261
225.9036
239.0835
262.2585
271.6005
288.4507
293.8598
298.7344
309.8330
314.8954
323.8671
326.3626
341.6017
357.6485
360.6740
372.6925
393.8171
394.6522
405.6174
415.5657
419.9777
428.7831
437.2589
445.8941
447.1553
473.2078
511.5282
528.5037
563.3013
564.7572
589.8238
613.8886
618.3907
663.9322
677.8222
679.1483
700.8366
713.3634
721.4089
731.5441
739.6571
760.8142
778.3408
786.7354
805.9105
821.5350
834.5852
854.1127
859.0226
865.2713
910.4268
923.4576
938.9078
950.7684
967.6538
981.3603
988.2731
991.6483
1002.0863
1016.1466
1018.7977
1031.6129
1046.9716
1048.0928
1061.1010
1070.2007
1087.2932
1089.8181
1115.0834
1126.5814
1130.4632
1130.8948
1131.4169
1138.1249
1153.5757
1160.0443
1178.1472
1188.7034
1217.7800
1225.5298
1251.2447
1253.1048
1256.6164
1285.9470
1300.4772
1302.2905
1326.5885
1340.3624
1353.7413
1362.5304
1377.7546
1389.2353
1411.4056
1414.1848
1421.6820
1439.7337
1469.5715
1474.5752
1474.6359
1476.8868
1477.3888
1478.0562
1479.8340
1495.3023
1526.9930
1559.8095
1568.8279
1590.5763
1592.0567
1595.0494
1613.2989
1631.1359
1647.0420
1658.5964
2995.0237
3012.6772
3018.8765
3019.4786
3034.5612
3073.9915
3090.7235
3094.3008
3102.5231
3110.1278
3111.9355
3112.3649
3148.4271
3149.8772
3164.7167
3165.2022
3169.0782
3195.4521
3197.0959
3479.9497
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.5010
1.6945
-0.0303
6.7183
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-259.9009
-207.3580
-217.7313
15.6070
-10.5725
-8.3318
Report data
This HTML file