GENERAL INFO
Title:
000111914
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88298
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 6 F 15 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:
-2445.15981470
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3720
2.2125
-2.3536
5.4359
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.4220
-177.6649
-173.4356
-7.3069
10.9224
3.6354
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2445.15990441
Eh
Zero-point correction
0.165451
Eh
Thermal correction to Energy
0.196214
Eh
Thermal correction to Enthalpy
0.197158
Eh
Thermal correction to Gibbs Free Energy
0.100299
Eh
Sum of electronic and zero-point Energies
-2444.994453
Eh
Sum of electronic and thermal Energies
-2444.963691
Eh
Sum of electronic and thermal Enthalpies
-2444.962747
Eh
Sum of electronic and thermal Free Energies
-2445.059606
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.6631
22.6179
30.6992
32.7212
36.9887
51.6616
58.6044
65.6302
69.8902
83.4873
102.7846
117.3951
124.7715
128.6373
144.9517
157.5681
172.0680
173.2264
202.4441
205.8373
212.1046
219.0676
227.6269
230.9496
236.0895
247.3598
253.6184
261.7605
269.3557
281.4589
292.8565
299.8233
310.0186
321.7873
325.5098
334.9861
340.4689
349.7504
383.7011
392.6853
405.6595
412.4796
426.7929
451.6977
462.4813
493.8410
499.2453
522.1831
536.9778
559.4156
565.4226
610.0105
623.8557
646.4105
657.6647
704.5432
789.8773
813.1091
839.9060
880.3816
906.2848
940.4576
978.0182
1002.9593
1008.9886
1012.5677
1019.6833
1032.6450
1036.4163
1040.9897
1043.0919
1051.3973
1061.1768
1075.6785
1083.7041
1106.9792
1115.6983
1125.7428
1130.8964
1133.1239
1156.4165
1188.5713
1208.0696
1255.9666
1332.3638
1367.5237
1394.3531
1466.4367
1476.2792
1490.6143
2973.8674
2992.6022
3066.7398
3089.8572
3112.1820
3465.7297
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3398
3.2525
-0.3692
5.4359
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.3064
-177.8578
-172.2330
-14.1476
0.3772
1.6433
Report data
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