GENERAL INFO
Title:
000057470
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35954
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 9 Cl 3 N 2 O 3 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:
-2858.39204193
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.0519
-3.8261
3.5643
8.7791
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.4645
-149.5784
-146.0727
3.6199
4.6393
1.0433
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2858.39202168
Eh
Zero-point correction
0.172947
Eh
Thermal correction to Energy
0.194953
Eh
Thermal correction to Enthalpy
0.195897
Eh
Thermal correction to Gibbs Free Energy
0.119069
Eh
Sum of electronic and zero-point Energies
-2858.219075
Eh
Sum of electronic and thermal Energies
-2858.197069
Eh
Sum of electronic and thermal Enthalpies
-2858.196125
Eh
Sum of electronic and thermal Free Energies
-2858.272953
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5973
24.2724
30.9253
55.7694
62.1242
75.0006
87.1771
107.9411
121.7567
134.5840
139.5009
149.7245
154.9543
207.9818
213.3811
227.1643
235.5363
257.2392
268.7187
290.7457
294.2909
318.9731
337.1406
391.7008
399.8678
404.7644
412.8076
419.7833
424.0781
449.4070
463.7611
507.1658
521.9028
556.5163
602.2392
621.0625
631.4712
662.8617
693.1804
714.5508
725.5192
804.7721
807.2326
821.7458
831.6930
938.8921
946.3161
959.9579
964.9430
977.0091
989.1786
1023.2291
1035.6897
1044.7340
1134.4255
1186.7019
1231.6767
1302.9062
1325.5415
1375.2635
1400.6811
1437.5707
1445.3242
1457.8194
1487.4711
1580.6745
1591.5662
1611.7477
1649.3889
3008.2364
3103.4250
3136.1056
3136.5227
3140.4010
3166.5199
3187.3999
3560.0151
3698.9057
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.8617
2.6688
-4.7811
8.7787
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.8456
-148.1967
-147.4821
-1.7538
-8.2420
1.7564
Report data
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