GENERAL INFO
Title:
Carbosulfan_CONF11_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308612
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C20H32N2O3S
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
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:
-1515.17219625
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1389
2.4452
-2.7600
3.6900
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.1855
-165.5093
-171.3525
0.7138
-2.3791
-6.5273
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1515.17219625
Eh
Zero-point correction
0.498317
Eh
Thermal correction to Energy
0.527186
Eh
Thermal correction to Enthalpy
0.528130
Eh
Thermal correction to Gibbs Free Energy
0.437378
Eh
Sum of electronic and zero-point Energies
-1514.673879
Eh
Sum of electronic and thermal Energies
-1514.645010
Eh
Sum of electronic and thermal Enthalpies
-1514.644066
Eh
Sum of electronic and thermal Free Energies
-1514.734818
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8249
26.6973
32.1031
46.7396
49.6977
51.8363
54.6643
65.4086
81.4994
83.7087
91.0980
106.7634
109.5878
148.9381
157.4239
159.5607
175.7925
176.7731
195.9370
217.0232
231.5203
238.0259
247.6772
256.2098
258.5358
263.7088
279.0244
292.0486
295.8343
326.8699
341.1710
349.2460
356.0981
380.1242
402.6391
415.2735
442.1566
459.7266
463.7369
467.4456
511.1223
535.0766
550.2352
555.9022
560.4913
603.8536
643.2414
702.6930
724.8333
747.4381
749.8840
759.3309
759.4474
772.4137
787.9402
803.9819
813.7187
828.2171
857.3931
887.9724
901.5175
909.8225
915.6436
924.4915
948.1214
957.5808
959.6521
964.0347
969.9977
983.9996
991.7438
1019.9596
1023.1574
1033.3441
1044.5079
1060.2916
1068.7443
1075.4254
1099.8744
1101.9952
1127.7985
1130.8479
1139.5681
1145.1622
1161.9140
1185.6223
1189.5810
1196.2927
1202.3558
1221.2082
1256.0376
1262.3236
1263.0727
1271.0815
1280.6254
1294.4208
1300.8860
1308.0532
1321.1722
1321.5166
1334.4240
1340.0376
1344.5135
1353.6265
1364.4908
1381.0887
1393.6737
1407.5090
1410.5709
1414.7660
1416.3796
1422.4839
1438.2110
1451.8870
1476.3996
1484.6902
1485.0489
1485.3167
1489.6671
1492.3661
1493.9377
1496.7942
1498.0727
1499.4860
1500.2671
1501.8313
1502.0977
1506.8886
1510.3251
1513.3599
1515.0499
1516.5490
1523.7274
1639.3051
1652.4450
1768.2564
2997.4405
2999.9827
3002.5933
3011.0138
3015.1088
3015.2720
3019.8248
3019.9236
3024.8312
3026.4716
3028.7383
3034.7742
3037.3276
3039.1762
3068.1454
3071.9171
3073.0574
3075.6682
3077.9725
3082.3683
3083.7386
3089.3968
3094.1272
3097.2835
3099.5688
3103.9785
3110.6964
3114.8500
3141.0910
3167.7704
3183.1632
3197.4734
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1389
2.4452
-2.7600
3.6900
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.1855
-165.5093
-171.3525
0.7138
-2.3791
-6.5273
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1515.17219625
Eh
Energy
Value
Units
HF
-1515.1721963
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1389
2.4452
-2.7600
3.6900
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.1855
-165.5094
-171.3525
0.7138
-2.3791
-6.5273
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1515.17219625
Eh
Energy
Value
Units
HF
-1515.1721963
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1389
2.4452
-2.7600
3.6900
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.1855
-165.5094
-171.3525
0.7138
-2.3791
-6.5273
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1515.25874685
Eh
Energy
Value
Units
HF
-1515.2587468
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2141
2.3542
-2.7526
3.6284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.5801
-165.2697
-170.8974
0.7351
-2.2018
-6.2865
Report data
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