GENERAL INFO
Title:
000292333
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181217
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C15H8ClFN2O4S
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:
-1943.05193138
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2755
1.1351
0.7749
2.6583
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.5898
-143.0310
-156.0938
-7.2684
-3.7768
2.0100
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1943.05192356
Eh
Zero-point correction
0.202380
Eh
Thermal correction to Energy
0.223270
Eh
Thermal correction to Enthalpy
0.224214
Eh
Thermal correction to Gibbs Free Energy
0.148847
Eh
Sum of electronic and zero-point Energies
-1942.849543
Eh
Sum of electronic and thermal Energies
-1942.828653
Eh
Sum of electronic and thermal Enthalpies
-1942.827709
Eh
Sum of electronic and thermal Free Energies
-1942.903076
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.4171
24.0282
34.1606
50.1778
54.8744
60.9350
106.6202
123.9899
141.3323
142.5792
149.4405
174.6695
195.6107
222.8750
241.2989
265.6692
278.7799
302.3122
321.3750
356.7213
369.6242
396.5915
404.0502
406.3878
422.5459
461.0080
486.6159
497.7427
526.8004
530.2139
555.7341
558.1975
595.4231
617.9491
631.7580
664.4022
670.5404
711.8789
726.9501
735.1216
785.7830
788.7918
816.5260
838.2890
854.7508
859.4252
864.3431
883.1439
890.9273
946.4656
960.8995
973.1761
986.9316
995.5217
1005.2291
1008.4796
1048.6155
1054.9678
1078.7241
1118.1919
1130.2419
1183.7939
1192.1720
1207.5686
1245.8615
1279.2222
1293.9480
1301.3090
1337.5422
1360.1290
1380.6249
1382.3805
1397.8601
1410.5374
1447.1802
1470.3229
1491.1090
1544.7865
1580.0602
1588.6148
1592.2949
1622.6992
3157.2820
3162.1926
3171.4000
3173.8946
3178.7969
3182.1325
3190.6108
3192.5461
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3183
1.1069
-0.6822
2.6581
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-247.8112
-142.7118
-156.3053
3.6677
-2.8919
-1.0012
Report data
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