GENERAL INFO
Title:
000111653
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88394
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 24 O 2 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:
-1019.27198970
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6883
-2.7727
-0.5640
3.9030
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.3761
-104.1353
-101.1882
21.7528
3.3159
-0.4073
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1019.27200907
Eh
Zero-point correction
0.337126
Eh
Thermal correction to Energy
0.357324
Eh
Thermal correction to Enthalpy
0.358268
Eh
Thermal correction to Gibbs Free Energy
0.284197
Eh
Sum of electronic and zero-point Energies
-1018.934883
Eh
Sum of electronic and thermal Energies
-1018.914685
Eh
Sum of electronic and thermal Enthalpies
-1018.913741
Eh
Sum of electronic and thermal Free Energies
-1018.987812
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2749
27.9602
29.6669
33.7508
50.2527
67.9413
76.4758
90.0119
108.3413
137.9053
140.5200
142.5052
149.9941
177.0262
202.2944
207.9951
214.7832
240.9438
261.6148
294.1936
345.5196
382.6602
410.8243
439.5574
472.7922
500.6977
546.9893
629.7352
722.7373
730.5311
733.9757
760.7504
805.2644
821.1351
828.9142
887.0489
892.6715
916.1670
916.9984
938.7588
951.9734
955.8974
975.1640
1003.9199
1017.2695
1036.2649
1058.2454
1071.2661
1081.8749
1098.4978
1127.1653
1140.3031
1148.3666
1151.2449
1178.4613
1182.9806
1216.8019
1219.5949
1253.0525
1258.3282
1275.1143
1284.6385
1285.4801
1290.5141
1292.4244
1297.4205
1317.6500
1331.5815
1342.4301
1357.4176
1359.6833
1374.4335
1377.7943
1394.2145
1427.6558
1455.4234
1462.0699
1464.7199
1468.4248
1469.6142
1472.6466
1474.8563
1481.7856
1483.8102
1489.4531
1490.3999
1652.6081
2415.7802
2944.8548
2951.4686
2952.1710
2954.1001
2959.3972
2964.6591
2965.5310
2969.6545
2986.3094
2989.4321
2993.3500
3002.6812
3002.8425
3021.5510
3032.4330
3037.9689
3047.0501
3056.7010
3063.7620
3067.1791
3073.8954
3077.0860
3098.3677
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6703
2.7755
-0.6312
3.9029
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.8078
-104.4527
-101.2900
20.6346
-3.5780
0.7321
Report data
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