GENERAL INFO
Title:
000081426
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49994
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 14 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:
-860.011170237
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2818
0.6952
-1.6787
2.2236
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.8033
-74.8661
-68.4849
3.5545
-3.9988
-2.8603
JOB
|
Energies
Energy
Value
Units
SCF Done:
-860.011186090
Eh
Zero-point correction
0.196354
Eh
Thermal correction to Energy
0.210443
Eh
Thermal correction to Enthalpy
0.211387
Eh
Thermal correction to Gibbs Free Energy
0.152926
Eh
Sum of electronic and zero-point Energies
-859.814832
Eh
Sum of electronic and thermal Energies
-859.800743
Eh
Sum of electronic and thermal Enthalpies
-859.799799
Eh
Sum of electronic and thermal Free Energies
-859.858260
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.4530
40.6760
51.4845
77.3470
90.0499
110.5458
131.7072
150.4232
187.8180
203.2098
225.3667
236.7975
272.2531
336.2248
400.5869
431.1253
466.0421
496.8827
547.6137
734.3180
772.5655
852.3338
878.3366
898.2092
917.8654
930.7207
969.5947
1011.6431
1058.3911
1072.8068
1096.5188
1116.6713
1121.6137
1152.5793
1204.5458
1251.5464
1264.4004
1282.0318
1292.7528
1318.4212
1352.9190
1361.8913
1391.1306
1411.5190
1451.3167
1466.4842
1468.0783
1471.4218
1474.4966
1477.3998
1481.6435
1489.2945
2954.6605
2956.8623
2960.1359
2972.4034
2973.6915
2996.0878
3000.3238
3019.2605
3028.9000
3054.6059
3063.7591
3071.4102
3073.4998
3096.8058
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5172
1.6250
0.0202
2.2233
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.9618
-64.5531
-76.0985
3.5960
1.2001
-0.7412
Report data
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