GENERAL INFO
Title:
000057545
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35873
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 14 O 2 S 3
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:
-1618.97236143
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3807
-2.6003
-2.8299
4.0837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3890
-103.1201
-96.8202
-15.1252
5.8684
-5.3363
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1618.97235666
Eh
Zero-point correction
0.197836
Eh
Thermal correction to Energy
0.214303
Eh
Thermal correction to Enthalpy
0.215247
Eh
Thermal correction to Gibbs Free Energy
0.149007
Eh
Sum of electronic and zero-point Energies
-1618.774520
Eh
Sum of electronic and thermal Energies
-1618.758054
Eh
Sum of electronic and thermal Enthalpies
-1618.757109
Eh
Sum of electronic and thermal Free Energies
-1618.823350
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2298
26.1554
34.6622
36.8825
48.0154
71.5978
94.5870
113.7921
170.7922
188.2117
199.7722
219.7943
240.4492
248.7405
283.5552
331.8627
344.1484
370.4996
396.6507
512.8794
548.8096
606.6532
622.8305
662.2930
700.0887
748.9055
780.5745
791.0911
820.3896
845.4890
893.1217
908.6225
938.3076
992.3064
998.1695
1033.8039
1034.3604
1068.5864
1087.0066
1122.8588
1150.9295
1156.2144
1227.4686
1240.7296
1242.0717
1257.3302
1270.2884
1298.4511
1317.0722
1353.7067
1397.6736
1426.9381
1429.1592
1458.9023
1463.6697
1471.0798
1484.3711
1668.2987
2364.6636
2422.2981
2987.3258
3003.6170
3006.6802
3009.1433
3019.8252
3026.3504
3065.7184
3081.9508
3084.6154
3087.5011
3098.2779
3119.2299
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4979
2.9554
-2.3871
4.0837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.5548
-103.4533
-94.1906
-15.6573
-7.9913
4.1069
Report data
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