GENERAL INFO
Title:
000114655
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90087
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 28 O 3 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:
-1172.72992082
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9401
0.8821
-1.2171
5.1637
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.6955
-120.6584
-122.1681
-4.0708
-11.0694
2.3390
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1172.72982702
Eh
Zero-point correction
0.395189
Eh
Thermal correction to Energy
0.419008
Eh
Thermal correction to Enthalpy
0.419952
Eh
Thermal correction to Gibbs Free Energy
0.337426
Eh
Sum of electronic and zero-point Energies
-1172.334638
Eh
Sum of electronic and thermal Energies
-1172.310819
Eh
Sum of electronic and thermal Enthalpies
-1172.309875
Eh
Sum of electronic and thermal Free Energies
-1172.392401
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.2271
15.6663
17.1378
25.8064
42.1077
49.9422
52.2733
78.6714
87.2558
88.6029
98.7637
119.8075
124.2167
135.3367
144.7302
148.4103
155.2229
160.8804
180.0517
214.3620
222.0262
241.2657
254.9918
296.1033
306.2616
330.6696
348.7930
354.9905
402.9425
425.3910
463.4110
489.2759
507.8477
549.5853
660.6648
719.6759
721.2282
725.5050
735.4904
754.9812
781.0410
793.6954
828.9998
838.8613
881.0075
886.6758
929.9069
953.6890
963.1298
976.6138
983.5925
986.3797
1009.0314
1019.4833
1024.1725
1040.6769
1051.8302
1054.5651
1066.4990
1073.5326
1079.2384
1080.4750
1083.6387
1120.1570
1125.2738
1178.2138
1185.2392
1198.3728
1206.1499
1224.1725
1231.2181
1247.9248
1254.1269
1268.0655
1272.5348
1277.5555
1282.9529
1286.7794
1287.1391
1291.5685
1295.5976
1296.4349
1305.3029
1323.5313
1338.8798
1348.9235
1351.8935
1354.8315
1354.8706
1385.4134
1455.2940
1458.8974
1459.3358
1461.8694
1462.8900
1464.9614
1468.7775
1473.5676
1475.0606
1478.4348
1483.0895
1486.8483
1488.9677
1630.7207
2948.0755
2948.4831
2950.3147
2951.0808
2953.4912
2955.5801
2960.1195
2964.6593
2967.5444
2970.2024
2970.8512
2979.4117
2981.5382
2984.8645
2989.4749
2995.5504
3002.9559
3012.8993
3022.5492
3030.5967
3037.2861
3043.0344
3058.1059
3067.3894
3070.0832
3089.4559
3200.8419
3482.6355
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9253
-0.7482
-1.3583
5.1637
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.3898
-119.9859
-123.0169
-5.2327
10.4619
-2.1575
Report data
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