GENERAL INFO
Title:
000119597
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90320
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 23 N 1 O 6 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:
-1886.06545916
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0105
-4.0394
-2.7190
4.9730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.8696
-167.8027
-157.4930
-22.0659
15.5580
-5.4803
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1886.06530643
Eh
Zero-point correction
0.368879
Eh
Thermal correction to Energy
0.395904
Eh
Thermal correction to Enthalpy
0.396848
Eh
Thermal correction to Gibbs Free Energy
0.306063
Eh
Sum of electronic and zero-point Energies
-1885.696428
Eh
Sum of electronic and thermal Energies
-1885.669403
Eh
Sum of electronic and thermal Enthalpies
-1885.668458
Eh
Sum of electronic and thermal Free Energies
-1885.759243
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.3059
13.4852
17.1690
27.5259
33.7369
36.3938
47.4232
53.9292
60.5461
81.8325
106.1011
119.3288
121.2202
140.9752
166.5023
193.3702
210.1922
233.7471
235.7149
237.0432
257.6811
271.7465
286.5708
301.6054
304.2423
313.2130
315.2746
328.5585
334.8831
370.7635
400.3396
403.5821
414.2768
459.8974
477.0252
497.6660
511.2086
519.1027
526.5601
540.3487
550.3779
559.5664
565.2758
594.3109
605.8587
634.2635
676.2730
708.0125
728.5474
756.1191
795.9729
822.5392
826.4119
833.5869
842.7064
861.6547
870.0287
897.6550
909.1430
944.8518
962.0277
971.8300
976.3171
989.1160
992.6260
1001.3523
1016.4710
1020.0671
1024.0715
1029.2170
1054.3781
1069.6791
1072.0265
1085.2348
1119.0869
1128.7558
1144.8562
1173.1383
1190.7747
1191.6793
1196.1944
1202.6621
1215.0392
1229.6182
1231.9323
1233.3690
1241.1528
1251.3794
1279.2244
1310.1937
1312.4347
1318.1245
1319.1033
1337.9625
1345.1211
1350.4089
1366.0874
1371.3804
1375.2956
1384.0159
1399.3985
1403.7100
1407.9968
1412.8939
1441.7437
1463.4082
1468.8614
1470.3288
1484.8389
1510.7294
1586.9343
1626.9856
2470.2455
2921.6782
2964.7051
2966.3728
2980.8391
2990.9319
3003.4571
3009.2976
3010.8907
3037.2500
3044.1822
3073.3310
3079.3498
3107.3360
3130.6584
3134.0998
3177.2472
3428.5728
3478.7461
3492.1534
3492.5941
3589.2546
3611.3308
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0544
-3.4169
-3.4560
4.9730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.3738
-161.3674
-159.0637
-26.5767
11.8169
-7.6121
Report data
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