GENERAL INFO
Title:
000105417
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86804
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 24 N 6 O 1 S 2
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:
-2012.67345928
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5323
-1.9273
-0.1568
4.0269
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.9242
-174.7195
-190.7975
-27.2449
2.4170
4.1520
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2012.67346958
Eh
Zero-point correction
0.419088
Eh
Thermal correction to Energy
0.449548
Eh
Thermal correction to Enthalpy
0.450492
Eh
Thermal correction to Gibbs Free Energy
0.351878
Eh
Sum of electronic and zero-point Energies
-2012.254382
Eh
Sum of electronic and thermal Energies
-2012.223921
Eh
Sum of electronic and thermal Enthalpies
-2012.222977
Eh
Sum of electronic and thermal Free Energies
-2012.321592
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.4309
15.5971
19.2277
26.4080
30.1557
41.4512
50.7442
64.1725
65.0694
68.4096
72.3000
85.6700
87.8219
93.8904
108.2340
116.5127
145.4442
149.2580
165.0872
186.4667
211.6748
222.0729
235.4520
240.0232
262.2951
269.9016
276.4402
287.8842
305.6933
316.3806
336.0858
355.4522
379.1631
401.3760
410.3021
419.6047
442.2650
459.1021
472.6374
493.8054
514.5002
539.9777
547.6063
569.4727
579.9850
591.6949
599.7382
609.2607
616.1645
616.8348
648.3628
651.2491
658.5668
699.1409
705.5310
749.3899
753.6599
777.2964
777.3466
790.9497
808.3477
811.2672
849.9195
852.0151
880.0024
881.8587
889.1291
917.0736
932.3051
944.2109
960.5417
970.5858
974.5629
975.1752
990.2010
993.4211
994.9825
998.7418
1006.4546
1013.2881
1027.8942
1043.9986
1044.9647
1073.0830
1073.4418
1085.4437
1089.6073
1115.4756
1142.3237
1167.4342
1173.8078
1194.8035
1196.7726
1207.6048
1231.2952
1232.5546
1243.3774
1259.7587
1272.6828
1276.4641
1291.0670
1296.1327
1322.1697
1334.6459
1339.8171
1351.7450
1353.2301
1381.9705
1385.2756
1389.7917
1391.6440
1395.3318
1400.0544
1442.2716
1449.9587
1453.7592
1462.5987
1468.3319
1471.6590
1472.8088
1475.6683
1482.7948
1484.8088
1488.5699
1499.2592
1507.8215
1524.2634
1550.8406
1595.2651
1602.0356
1613.1470
1629.9290
2987.6797
2988.1753
2999.1202
2999.6849
3012.9713
3052.3458
3052.6383
3061.9911
3083.1349
3085.0147
3086.4411
3095.3997
3097.6406
3107.5447
3116.7487
3126.4095
3133.1008
3135.2608
3147.8600
3155.3491
3164.9863
3176.6787
3239.0937
3349.7815
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5083
-1.9766
0.0372
4.0270
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.8809
-174.0271
-190.8660
-28.2866
4.4707
2.7025
Report data
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