GENERAL INFO
Title:
000105443
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86756
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 8 F 11 N 1 O 4 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:
-2197.64174119
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5048
-4.3647
-1.4369
5.2335
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.2601
-162.8629
-155.2334
17.2061
0.7943
-2.4559
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2197.64172640
Eh
Zero-point correction
0.184740
Eh
Thermal correction to Energy
0.213641
Eh
Thermal correction to Enthalpy
0.214585
Eh
Thermal correction to Gibbs Free Energy
0.120788
Eh
Sum of electronic and zero-point Energies
-2197.456986
Eh
Sum of electronic and thermal Energies
-2197.428086
Eh
Sum of electronic and thermal Enthalpies
-2197.427142
Eh
Sum of electronic and thermal Free Energies
-2197.520938
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.4279
20.4338
26.3548
32.2499
40.3469
44.6373
52.6778
54.9340
67.9732
77.0626
83.2638
107.6758
126.5007
145.1062
153.3664
169.4300
184.9677
191.8944
200.8663
208.3188
217.3109
226.1256
228.5868
232.2832
235.2328
261.3296
271.1741
293.2924
296.2934
318.9231
323.0815
329.3803
336.4886
346.0696
368.4715
390.9563
400.3303
442.9750
455.4637
462.9371
486.7963
498.2406
503.4019
523.8202
541.2730
557.3534
587.3091
607.0201
627.2061
639.2594
648.4115
666.7727
775.6200
805.3828
822.1413
834.8626
858.3208
957.1068
974.5252
987.1376
1010.0885
1015.6598
1021.1115
1025.8109
1028.6848
1042.4592
1049.0094
1061.3220
1067.2190
1085.1364
1092.5207
1113.3282
1127.5684
1137.5595
1193.9844
1206.6635
1211.7799
1257.1060
1278.3510
1317.0676
1346.3041
1369.3864
1390.6469
1428.9662
1456.0807
1462.5045
1494.7082
1685.1277
2978.2962
2982.0098
2996.1605
3038.6788
3041.2807
3094.5780
3126.2016
3524.1837
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3483
2.1998
-4.1272
5.2333
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.6178
-155.2575
-160.6098
12.3737
-13.1871
2.6327
Report data
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