GENERAL INFO
Title:
000056256
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36593
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 18 N 2 Si 1 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:
-1433.78832707
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2752
-3.7505
0.0015
3.9613
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.2004
-95.7543
-90.1012
-13.4810
6.3410
0.3928
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1433.78834132
Eh
Zero-point correction
0.241078
Eh
Thermal correction to Energy
0.259745
Eh
Thermal correction to Enthalpy
0.260689
Eh
Thermal correction to Gibbs Free Energy
0.191038
Eh
Sum of electronic and zero-point Energies
-1433.547263
Eh
Sum of electronic and thermal Energies
-1433.528596
Eh
Sum of electronic and thermal Enthalpies
-1433.527652
Eh
Sum of electronic and thermal Free Energies
-1433.597303
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9997
23.8480
38.2276
43.8923
60.6406
87.0086
115.3005
122.0462
131.8147
149.2609
152.9592
164.8591
183.9041
188.7493
193.2916
202.3050
228.2942
276.3455
279.4921
349.7938
359.5760
418.9100
452.2760
506.5846
519.3613
651.6530
675.7132
685.2747
708.2519
758.8013
774.0759
807.0299
819.0650
880.0713
911.2675
921.1270
928.6940
1012.0276
1015.3946
1058.9553
1073.1490
1092.0013
1106.3224
1222.8300
1231.9277
1263.2519
1263.3101
1297.0678
1305.6159
1307.2166
1326.1849
1344.4576
1368.0971
1430.8067
1437.8457
1439.5242
1446.5855
1450.0454
1451.7124
1465.5847
1479.0485
1637.7185
1639.5239
2931.3721
2984.3459
2985.7208
3004.1993
3013.6198
3028.3611
3047.0512
3061.3965
3084.7098
3087.0027
3095.7994
3104.2557
3105.0947
3113.5123
3480.9761
3501.2885
3611.8323
3632.6643
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2554
3.7566
0.0605
3.9613
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.8212
-95.8133
-90.3907
-13.3750
-6.0957
-0.6284
Report data
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