GENERAL INFO
Title:
000065864
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39930
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 18 F 2 N 6 O 7 S 2
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:
-2431.08250250
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7553
2.2277
1.1628
6.2800
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.0094
-184.7835
-199.2090
-4.3537
-43.5176
-9.4142
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2431.08239339
Eh
Zero-point correction
0.345847
Eh
Thermal correction to Energy
0.378623
Eh
Thermal correction to Enthalpy
0.379567
Eh
Thermal correction to Gibbs Free Energy
0.275502
Eh
Sum of electronic and zero-point Energies
-2430.736547
Eh
Sum of electronic and thermal Energies
-2430.703770
Eh
Sum of electronic and thermal Enthalpies
-2430.702826
Eh
Sum of electronic and thermal Free Energies
-2430.806891
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.1045
12.4051
13.9558
21.9614
28.5047
31.4447
38.4561
39.7651
48.3827
54.8938
61.8878
67.3865
77.5775
80.0837
84.7755
110.5828
114.2315
122.5995
130.9658
147.5393
151.0133
165.0078
173.0323
181.8696
207.0165
221.7287
225.6890
234.9330
258.8169
273.8467
296.3066
305.1214
312.1407
318.7196
321.0315
344.2974
356.2361
378.4318
381.9171
404.6245
410.6793
434.9560
468.7661
486.4773
489.4418
498.5589
505.2657
516.5186
550.2664
573.0510
589.4735
601.0084
621.5465
645.4568
653.8973
667.8128
683.9310
684.0939
693.0798
697.0529
705.2251
723.0913
742.7115
771.7775
801.3874
841.2902
850.6871
885.5980
894.6758
914.5967
917.4317
923.0985
931.5250
942.0617
947.0061
952.5042
962.5116
978.5708
981.2171
990.8549
1005.4420
1019.7428
1034.3676
1071.1858
1074.4936
1081.8213
1099.0749
1114.1995
1136.2018
1148.0190
1150.0543
1165.5760
1176.0990
1180.1452
1202.9152
1210.3706
1218.9055
1230.2005
1238.7915
1243.2446
1246.4891
1246.8065
1266.3495
1269.3017
1280.4261
1284.3999
1310.1931
1323.4596
1341.4247
1358.0961
1394.6999
1397.5761
1409.2416
1410.3249
1431.7932
1432.7328
1441.0292
1453.1597
1453.4982
1469.2785
1477.5855
1489.9077
1603.5642
1616.1656
1624.0150
1750.4766
2946.1971
2950.5870
2968.0547
3003.2536
3024.2890
3030.4190
3046.4088
3052.0238
3056.2360
3075.6466
3106.3544
3108.4354
3121.0735
3133.0604
3143.7672
3414.1960
3532.8279
3585.1506
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.9387
1.3508
-1.5276
6.2790
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-193.1416
-211.8872
-192.2907
-32.3675
-29.2677
-18.6986
Report data
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