GENERAL INFO
Title:
000109715
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85071
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 10 Cl 1 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:
-1713.75412667
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3454
-3.3620
-3.3800
4.7798
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.0383
-131.3292
-123.0448
16.5625
6.8199
-15.9363
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1713.75411677
Eh
Zero-point correction
0.203892
Eh
Thermal correction to Energy
0.222932
Eh
Thermal correction to Enthalpy
0.223877
Eh
Thermal correction to Gibbs Free Energy
0.152703
Eh
Sum of electronic and zero-point Energies
-1713.550224
Eh
Sum of electronic and thermal Energies
-1713.531184
Eh
Sum of electronic and thermal Enthalpies
-1713.530240
Eh
Sum of electronic and thermal Free Energies
-1713.601414
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7368
18.1362
23.5543
34.5259
68.5830
91.8815
100.2591
116.0686
151.6129
180.6897
189.8839
209.1837
212.0794
241.3357
271.5020
303.7587
332.1128
374.2964
388.9139
402.3847
416.4552
424.7207
426.2786
467.8271
500.8416
521.3502
549.0216
562.0821
595.2135
604.4112
611.7998
669.5050
687.4449
691.6955
759.2818
763.0965
780.2563
792.0051
819.0787
821.9351
839.1985
841.2744
916.7950
944.7999
961.3962
974.4336
978.5409
984.3616
991.3817
996.4459
1022.3345
1039.9767
1071.2159
1079.8149
1129.4901
1153.4320
1173.4428
1183.1424
1226.3944
1237.7335
1251.7821
1303.9290
1333.4559
1363.6895
1386.9300
1387.9049
1443.7367
1447.7088
1472.8249
1552.8685
1581.8046
1594.0499
1599.2785
1653.7111
3120.5771
3136.6192
3148.5667
3154.8750
3164.9080
3177.4122
3178.3862
3182.6784
3388.1435
3538.1571
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8262
3.3497
-3.3083
4.7799
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.0430
-129.2185
-121.9217
18.0105
-5.7036
13.6604
Report data
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