GENERAL INFO
Title:
000054105
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34980
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 17 Cl 1 N 2 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:
-1699.55721144
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2005
1.0441
0.4685
1.1619
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.6053
-158.9655
-138.7451
1.7700
1.6154
-0.7195
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.55733166
Eh
Zero-point correction
0.301312
Eh
Thermal correction to Energy
0.322073
Eh
Thermal correction to Enthalpy
0.323018
Eh
Thermal correction to Gibbs Free Energy
0.249697
Eh
Sum of electronic and zero-point Energies
-1699.256019
Eh
Sum of electronic and thermal Energies
-1699.235258
Eh
Sum of electronic and thermal Enthalpies
-1699.234314
Eh
Sum of electronic and thermal Free Energies
-1699.307634
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9509
28.1900
39.4766
43.5122
70.9916
91.0328
103.7909
114.4373
158.3662
164.1041
172.1682
204.6816
215.0657
228.4620
237.0063
254.4030
289.7238
302.1036
315.9552
352.0007
373.8044
375.6932
387.2835
410.2788
420.4339
428.9322
450.8301
479.7986
487.7034
522.1163
541.7516
561.2089
591.7318
644.8388
661.8008
681.6733
711.2234
719.1642
745.1104
758.6188
778.9653
781.6253
817.1188
824.9699
878.0254
884.6076
886.8285
949.0997
960.6816
981.8736
995.0692
1018.8099
1028.2507
1032.4869
1038.2335
1051.4693
1060.4244
1070.1529
1082.5915
1090.0270
1122.4347
1132.3168
1138.3224
1147.1082
1173.8290
1182.4114
1238.3354
1252.1655
1261.0601
1272.4402
1287.3597
1296.9855
1324.7799
1342.6483
1362.3561
1372.6057
1377.9514
1381.7920
1420.7541
1422.9054
1437.9462
1445.0837
1456.6741
1459.0256
1462.1271
1469.8491
1474.9053
1483.7919
1487.0355
1542.5635
1564.5829
1575.7655
1584.3265
1598.0286
2852.5573
2862.8005
2887.6994
3018.8272
3020.4544
3042.3733
3065.7466
3075.9429
3082.8103
3115.0981
3136.2422
3149.0950
3149.2128
3160.8366
3172.7454
3173.1468
3177.2166
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8400
0.7707
-0.2234
1.1617
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.5277
-143.0120
-139.6098
-18.3030
-2.2094
-2.9524
Report data
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