GENERAL INFO
Title:
000119240
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90221
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 5 H 12 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:
-820.694782907
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4070
-2.5322
-2.3490
3.7296
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.2658
-65.2944
-67.5911
-10.4026
-6.8008
3.0086
JOB
|
Energies
Energy
Value
Units
SCF Done:
-820.694781526
Eh
Zero-point correction
0.168018
Eh
Thermal correction to Energy
0.180630
Eh
Thermal correction to Enthalpy
0.181574
Eh
Thermal correction to Gibbs Free Energy
0.127083
Eh
Sum of electronic and zero-point Energies
-820.526763
Eh
Sum of electronic and thermal Energies
-820.514151
Eh
Sum of electronic and thermal Enthalpies
-820.513207
Eh
Sum of electronic and thermal Free Energies
-820.567698
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1875
23.9002
87.1113
106.3425
154.2773
182.9873
197.7111
201.9825
219.5577
239.3427
296.0324
323.8770
344.5746
378.9244
403.8042
430.8467
568.0607
603.2629
819.5400
840.0134
898.6269
910.5631
919.2909
928.2075
952.8462
966.5219
999.1912
1038.1639
1136.4161
1147.6735
1181.2994
1227.0835
1295.0753
1314.6990
1341.7139
1350.6750
1378.4019
1397.3279
1415.5519
1419.1766
1464.1987
1468.5914
1478.5251
1480.8225
1490.3838
2971.7069
2975.2364
2979.2092
2995.9515
3042.0595
3046.6053
3067.7215
3075.5035
3079.6490
3093.5709
3190.8408
3199.0213
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3958
2.5994
-2.2812
3.7295
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.6309
-65.4002
-67.5059
-10.0255
6.1320
-3.0039
Report data
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