GENERAL INFO
Title:
000055314
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37159
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 19 N 1 O 2 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:
-1185.12755366
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5089
-0.8273
-0.1919
1.7315
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.9363
-121.2703
-122.2940
-1.0753
-0.0215
1.0414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1185.12749085
Eh
Zero-point correction
0.307013
Eh
Thermal correction to Energy
0.326681
Eh
Thermal correction to Enthalpy
0.327625
Eh
Thermal correction to Gibbs Free Energy
0.256726
Eh
Sum of electronic and zero-point Energies
-1184.820477
Eh
Sum of electronic and thermal Energies
-1184.800810
Eh
Sum of electronic and thermal Enthalpies
-1184.799866
Eh
Sum of electronic and thermal Free Energies
-1184.870765
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.7451
27.9138
42.0777
47.8279
55.6854
107.3849
126.7383
154.9868
174.2188
196.9928
204.2592
205.7062
218.9217
231.3572
235.5120
244.4346
267.8039
323.3271
353.2625
358.1335
374.3303
407.9151
421.9503
427.1488
467.2617
467.9483
480.1717
490.6141
529.1752
574.9048
583.4581
661.7013
685.6718
705.2585
712.7539
751.1213
763.8053
779.5059
810.4106
831.5417
835.5794
877.9143
881.8879
906.9961
923.3546
959.0289
961.4865
981.8579
998.9466
1000.7606
1002.7516
1018.8769
1037.3984
1042.8099
1088.1982
1124.4173
1131.9488
1148.4786
1151.5079
1164.1400
1177.2810
1185.3989
1191.2413
1234.9168
1265.5804
1275.5260
1284.9902
1347.3145
1366.2403
1371.5459
1387.3676
1388.5412
1421.3165
1426.7060
1446.3428
1454.0686
1460.3744
1461.8018
1467.0400
1469.0227
1479.9305
1484.6941
1488.5265
1495.3241
1496.3129
1504.3935
1568.6536
1603.7215
1610.6128
2853.0797
2868.5395
2977.7681
2992.2870
3010.2046
3023.1763
3025.9606
3066.1326
3071.9563
3079.3391
3082.2097
3084.2375
3092.4329
3108.2838
3134.0868
3147.9029
3164.0689
3178.7995
3237.7667
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4804
0.8987
0.0137
1.7319
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.3441
-121.1709
-122.6750
0.5995
-0.0990
0.7250
Report data
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