GENERAL INFO
Title:
000108763
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85772
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 7 Cl 3 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:
-2238.74516248
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5527
0.9167
-0.1084
1.8063
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.6327
-126.1739
-114.9236
0.2444
-0.9381
1.5969
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2238.74518468
Eh
Zero-point correction
0.149655
Eh
Thermal correction to Energy
0.164555
Eh
Thermal correction to Enthalpy
0.165499
Eh
Thermal correction to Gibbs Free Energy
0.103894
Eh
Sum of electronic and zero-point Energies
-2238.595530
Eh
Sum of electronic and thermal Energies
-2238.580630
Eh
Sum of electronic and thermal Enthalpies
-2238.579685
Eh
Sum of electronic and thermal Free Energies
-2238.641291
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.3079
30.8727
33.3800
86.1118
113.9535
139.0894
163.9427
189.3297
201.8588
269.9189
287.8085
324.9349
326.5965
343.6191
373.6761
410.2500
432.4238
436.6832
486.9464
524.2076
531.1462
537.1282
619.7929
658.5513
685.2777
703.2354
717.5554
754.0302
810.5597
829.6830
831.2177
864.0184
948.2709
954.6427
969.1025
988.4013
997.3560
1067.5201
1073.4566
1083.5416
1098.6568
1104.2503
1143.8580
1179.1713
1242.8998
1283.0224
1347.3240
1358.0898
1378.1175
1378.4243
1434.1937
1456.1648
1561.6640
1572.6100
1576.2148
1577.0517
3155.1251
3156.2848
3157.2375
3176.5104
3177.3327
3180.0033
3182.4032
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6335
-0.7701
0.0345
1.8062
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.9765
-126.4417
-114.6697
-0.8676
0.3727
0.2227
Report data
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