GENERAL INFO
Title:
000057932
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35677
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 21 N 1 O 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:
-1263.38309041
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.1362
-0.3171
1.8378
7.3758
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.7084
-134.2734
-133.3305
-2.1354
-4.2303
-2.1886
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1263.38308923
Eh
Zero-point correction
0.351935
Eh
Thermal correction to Energy
0.372326
Eh
Thermal correction to Enthalpy
0.373270
Eh
Thermal correction to Gibbs Free Energy
0.298809
Eh
Sum of electronic and zero-point Energies
-1263.031155
Eh
Sum of electronic and thermal Energies
-1263.010764
Eh
Sum of electronic and thermal Enthalpies
-1263.009819
Eh
Sum of electronic and thermal Free Energies
-1263.084280
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.9165
24.7584
28.2937
37.6088
44.6465
56.5014
59.6858
112.8422
143.9590
147.9721
185.1775
207.0043
208.9267
234.2709
257.3872
279.9689
294.6436
307.2636
330.7863
390.9237
402.5686
423.6072
444.0366
466.3813
487.1810
523.3957
546.2083
569.1024
569.5252
601.9117
614.7686
650.7687
688.7576
695.0737
696.0501
705.0540
756.5669
778.6243
794.8680
801.0519
814.9785
821.4891
838.9400
845.9943
846.2126
851.6490
859.0081
900.0199
914.3632
924.8802
935.3979
946.0232
970.0055
981.1989
990.0116
990.5449
1000.5490
1021.2231
1026.4365
1041.3117
1070.2069
1079.8363
1083.2185
1100.4699
1113.8448
1119.4273
1135.1081
1157.9153
1169.4758
1178.3309
1187.4015
1197.1194
1219.1790
1231.9893
1247.2168
1258.8926
1273.2866
1295.1722
1297.9924
1326.8881
1331.2176
1335.0034
1344.3910
1344.6893
1350.2267
1356.1605
1360.7656
1384.4791
1440.6354
1442.8055
1456.5318
1464.3989
1465.2956
1469.0673
1476.5898
1478.2233
1478.7267
1545.2843
1551.7658
1592.9343
1606.9034
1636.8134
2945.7252
2954.0952
2973.2311
2991.5292
2992.8609
3006.8509
3044.3953
3052.7669
3060.1461
3068.0296
3094.0912
3106.9118
3110.1334
3123.2914
3136.4430
3151.7581
3152.3234
3164.1165
3169.1138
3193.1203
3235.3490
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.1553
0.2294
-1.7750
7.3758
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.9305
-134.3131
-133.5610
2.1940
3.5929
-2.1880
Report data
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