GENERAL INFO
Title:
000182275
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/115019
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 O 4 S 2
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:
-1445.97228880
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6188
-3.2163
-0.9731
4.2602
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5691
-104.7164
-114.3134
-3.9697
-20.8271
1.0205
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1445.97231965
Eh
Zero-point correction
0.194014
Eh
Thermal correction to Energy
0.211911
Eh
Thermal correction to Enthalpy
0.212856
Eh
Thermal correction to Gibbs Free Energy
0.145190
Eh
Sum of electronic and zero-point Energies
-1445.778306
Eh
Sum of electronic and thermal Energies
-1445.760408
Eh
Sum of electronic and thermal Enthalpies
-1445.759464
Eh
Sum of electronic and thermal Free Energies
-1445.827129
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.1923
26.4634
31.6817
49.7987
67.8331
78.0651
128.3196
137.3844
140.3739
156.4719
186.1641
205.8514
235.3683
248.1130
248.8608
278.4166
325.6851
346.4351
368.9314
396.6129
408.9099
415.8694
436.3301
496.4346
548.4048
570.0128
607.5146
619.1229
724.5768
772.7904
796.4211
804.4879
826.9152
833.1684
870.9010
905.1483
959.3040
974.7464
984.1230
993.8845
996.5330
1022.8167
1029.7092
1039.1726
1063.2997
1097.3690
1146.3779
1190.2416
1231.3365
1243.3985
1277.9660
1311.8374
1365.5947
1392.5872
1398.4949
1412.5071
1418.4479
1420.0573
1449.6281
1464.2006
1484.0479
1566.6280
1572.8781
2984.1689
3034.8981
3041.2062
3080.0784
3086.9339
3119.4948
3128.9989
3133.8252
3169.3183
3173.6887
3190.2601
3199.0594
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7190
0.8114
-3.1774
4.2600
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.9605
-110.0099
-105.6386
24.1037
-3.4599
-1.0727
Report data
This HTML file