GENERAL INFO
Title:
000114757
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90070
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 17 N 1 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:
-957.539649268
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2124
-4.0411
1.4845
4.4726
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.3346
-100.8224
-95.5014
-23.1927
5.3632
-1.6982
JOB
|
Energies
Energy
Value
Units
SCF Done:
-957.539566517
Eh
Zero-point correction
0.267084
Eh
Thermal correction to Energy
0.283316
Eh
Thermal correction to Enthalpy
0.284260
Eh
Thermal correction to Gibbs Free Energy
0.216865
Eh
Sum of electronic and zero-point Energies
-957.272483
Eh
Sum of electronic and thermal Energies
-957.256250
Eh
Sum of electronic and thermal Enthalpies
-957.255306
Eh
Sum of electronic and thermal Free Energies
-957.322701
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.4686
12.5789
17.7707
43.9549
49.3865
57.0367
104.1324
117.9471
125.8088
152.0241
214.4180
248.0660
335.0132
335.8944
383.3602
392.6853
396.5863
402.7777
482.7710
511.9698
585.4740
609.9603
617.1065
705.3621
729.7155
755.3029
759.2374
808.1015
820.6963
853.0869
862.5650
914.5898
922.5661
974.9627
977.4564
989.9225
992.6461
1011.0912
1026.4351
1041.5424
1055.2483
1072.8102
1088.1489
1104.4838
1112.4635
1148.8909
1171.4332
1186.5100
1213.8015
1216.2386
1227.4676
1255.2923
1273.4583
1287.7382
1291.3400
1298.9928
1327.2865
1328.2960
1338.4599
1350.9216
1364.3075
1382.1801
1439.8422
1456.2979
1464.4995
1466.8608
1467.7246
1478.5548
1483.2718
1488.4097
1592.7513
1614.2633
2212.8306
2952.0164
2963.7827
2965.1211
2970.2059
2979.0607
2982.0658
2994.0646
3013.4340
3016.2502
3026.1718
3046.5441
3055.7954
3112.0918
3113.4462
3129.9817
3141.7413
3160.8901
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5107
-4.2034
-0.2386
4.4730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.0630
-94.7324
-96.9289
20.4316
-2.3472
3.7478
Report data
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