GENERAL INFO
Title:
000106908
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86290
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 14 F 13 N 1 O 5 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:
-3026.15663407
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0613
2.4384
0.0009
2.6594
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-246.2420
-196.0619
-217.3761
4.7560
5.7362
-1.9808
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3026.15658766
Eh
Zero-point correction
0.288256
Eh
Thermal correction to Energy
0.325384
Eh
Thermal correction to Enthalpy
0.326328
Eh
Thermal correction to Gibbs Free Energy
0.216955
Eh
Sum of electronic and zero-point Energies
-3025.868332
Eh
Sum of electronic and thermal Energies
-3025.831204
Eh
Sum of electronic and thermal Enthalpies
-3025.830260
Eh
Sum of electronic and thermal Free Energies
-3025.939632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7214
20.1188
27.4624
39.1488
44.0858
49.1798
52.5051
54.3412
63.9079
76.0177
78.9658
81.6116
87.9884
98.8470
112.0898
126.3610
139.3300
145.2215
151.0079
159.0675
162.6214
175.7264
187.5348
197.8729
201.2846
211.1888
218.4470
221.1352
228.9077
231.9375
240.6269
256.9654
260.6605
264.0809
265.4270
281.2696
285.4034
288.6976
293.2827
300.3116
310.6423
316.9442
326.7998
329.2838
338.0298
338.7766
355.4929
359.9423
394.6103
413.4081
421.6689
422.4754
457.7163
480.4181
482.3640
511.8063
531.1222
545.3145
558.8558
575.2829
579.5720
584.0730
623.6735
648.1011
655.9144
679.5511
687.1914
719.1204
733.0425
760.0669
791.5857
805.1063
808.6982
820.2030
835.6064
875.0511
886.8356
906.6754
930.1635
956.9145
962.8188
981.4994
990.9490
1003.6179
1009.4405
1013.1959
1021.4388
1025.3300
1039.5816
1050.7239
1057.7690
1062.7682
1082.8312
1089.2383
1093.6043
1105.7814
1116.2815
1141.8583
1143.2033
1144.2282
1156.8201
1188.4292
1201.7468
1210.0823
1224.6908
1245.4257
1250.9525
1273.6133
1296.6327
1307.4881
1319.3213
1337.0440
1360.1245
1376.3932
1386.8101
1409.3758
1434.1135
1469.6787
1470.9536
1478.1708
1478.9287
1489.2025
1543.6042
1704.3592
2644.7777
2997.1331
3007.9961
3021.9474
3028.4380
3036.4756
3041.6674
3066.8997
3086.1137
3093.6725
3094.6950
3107.1137
3113.1495
3286.0760
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2711
2.6301
0.2903
2.6599
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.0410
-203.3981
-217.5813
17.4693
6.2072
-1.2978
Report data
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