GENERAL INFO
Title:
000109459
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85283
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 4 H 11 N 1 O 4 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:
-911.843592630
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3216
-0.7671
0.4943
6.3872
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.3558
-61.5642
-72.1052
-5.2825
1.2127
-0.6666
JOB
|
Energies
Energy
Value
Units
SCF Done:
-911.843541882
Eh
Zero-point correction
0.159337
Eh
Thermal correction to Energy
0.173394
Eh
Thermal correction to Enthalpy
0.174339
Eh
Thermal correction to Gibbs Free Energy
0.115255
Eh
Sum of electronic and zero-point Energies
-911.684205
Eh
Sum of electronic and thermal Energies
-911.670147
Eh
Sum of electronic and thermal Enthalpies
-911.669203
Eh
Sum of electronic and thermal Free Energies
-911.728287
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.9996
27.8632
66.9269
96.9477
107.4241
138.9218
162.6826
194.3067
202.7533
242.9689
260.3886
288.0301
294.7580
321.7169
355.3338
378.6851
432.8676
449.4141
481.6798
536.2763
566.1212
775.6755
808.5011
859.0742
886.3339
956.1784
976.0788
994.2666
1002.7650
1016.2551
1085.3527
1092.1481
1158.6148
1177.4550
1214.4240
1280.8344
1293.5353
1324.5914
1330.7044
1371.1296
1392.9546
1464.5452
1469.5834
1472.9663
1488.8149
1629.3786
2965.8236
2970.8312
2984.7004
3026.1183
3041.4555
3051.9067
3077.6058
3094.0320
3462.0465
3498.4726
3636.4773
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3070
-0.9328
0.3827
6.3871
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.1185
-61.4080
-72.0906
-5.2768
0.5254
0.8152
Report data
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