GENERAL INFO
Title:
000106220
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86467
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 20 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:
-752.414115874
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4585
1.7717
0.3154
1.8571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.4801
-78.2174
-72.2093
-5.2189
-2.3873
-0.9051
JOB
|
Energies
Energy
Value
Units
SCF Done:
-752.414129095
Eh
Zero-point correction
0.266901
Eh
Thermal correction to Energy
0.280779
Eh
Thermal correction to Enthalpy
0.281723
Eh
Thermal correction to Gibbs Free Energy
0.228025
Eh
Sum of electronic and zero-point Energies
-752.147228
Eh
Sum of electronic and thermal Energies
-752.133350
Eh
Sum of electronic and thermal Enthalpies
-752.132406
Eh
Sum of electronic and thermal Free Energies
-752.186104
Eh
IR spectrum
Selected frequency:
.... select ....
Base
54.1283
81.3810
104.1119
162.7799
194.8568
201.1185
212.6037
248.4620
253.5623
265.4277
282.9013
296.9282
303.4286
323.6423
329.6129
367.3210
386.4135
404.6853
423.0390
450.9700
539.4451
668.9712
716.2870
762.4688
768.8463
854.9757
880.0728
905.3578
919.0192
926.1479
928.9398
938.9905
960.9208
982.4999
1000.8004
1024.8617
1032.1580
1115.5833
1160.1363
1169.5792
1215.0644
1224.7013
1253.8318
1271.4196
1279.8716
1332.7585
1349.5240
1368.6993
1372.5019
1374.6256
1390.6325
1401.5161
1430.5265
1452.0694
1458.9911
1461.0555
1464.8566
1469.2802
1473.0778
1479.9544
1488.1092
1492.3377
1495.9516
1502.8956
2443.5999
2946.3441
2963.0737
2968.0164
2969.1838
2972.8241
2974.9864
3008.9543
3010.3064
3054.3993
3056.5852
3057.8432
3061.0723
3062.8589
3066.0306
3074.7917
3080.7669
3085.2672
3090.0292
3101.4447
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7325
1.6562
0.4116
1.8572
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.6979
-76.0563
-72.4369
-4.7140
-2.7846
-0.8356
Report data
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