GENERAL INFO
Title:
000064345
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40129
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 N 2 O 3 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:
-1716.99884430
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9778
1.8774
1.6608
3.1929
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.9142
-148.4811
-152.1665
1.8916
17.0199
-0.8389
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1716.99869631
Eh
Zero-point correction
0.395113
Eh
Thermal correction to Energy
0.418381
Eh
Thermal correction to Enthalpy
0.419325
Eh
Thermal correction to Gibbs Free Energy
0.342440
Eh
Sum of electronic and zero-point Energies
-1716.603583
Eh
Sum of electronic and thermal Energies
-1716.580315
Eh
Sum of electronic and thermal Enthalpies
-1716.579371
Eh
Sum of electronic and thermal Free Energies
-1716.656256
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-12.0048
13.2210
27.6458
39.0847
61.9435
89.2490
103.0163
121.5691
150.1770
162.0870
174.2355
202.3011
208.9860
211.3976
213.7577
237.1579
239.8785
243.1225
244.1040
253.3139
257.4147
285.0255
301.3874
304.8013
357.9718
386.4047
395.8692
397.7326
399.9061
411.7601
413.8089
420.3572
440.7769
458.6671
484.1738
515.9639
525.3114
528.9494
537.2209
593.1031
635.2160
682.0754
709.7025
750.3409
765.4044
777.7884
807.8791
815.2750
839.1282
867.1275
871.2619
873.1917
878.6545
880.2693
889.8728
915.4845
923.1520
930.4402
938.9054
954.5783
958.4024
981.6041
991.3981
995.7678
1038.7248
1040.7475
1045.6411
1054.8766
1068.8778
1077.5198
1082.8960
1091.4318
1101.0924
1106.3126
1138.7177
1154.1904
1166.5736
1188.9229
1197.2384
1235.7456
1241.3200
1254.1699
1262.6339
1264.3463
1285.4847
1290.0908
1292.3909
1295.2996
1306.5493
1326.7031
1331.5729
1335.1816
1339.7565
1349.5068
1350.3831
1364.8092
1381.1705
1382.2549
1401.8517
1425.9978
1444.6679
1448.5478
1457.9421
1459.2112
1462.0631
1470.7507
1471.9142
1472.7983
1473.5940
1481.4268
1595.6156
1646.2224
2865.9444
2920.4789
2944.2789
2947.0446
2947.4000
2952.6084
2955.1361
2955.8264
2959.4987
2962.6344
2993.4415
3002.3198
3004.2926
3011.5386
3017.7541
3018.4781
3020.5393
3031.0048
3053.1702
3054.1595
3054.9834
3055.8567
3096.6888
3333.7695
3452.4188
3621.9030
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8995
-2.5608
-0.1598
3.1924
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.8641
-151.2154
-147.7794
11.3420
-10.1673
0.8085
Report data
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