GENERAL INFO
Title:
000066586
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39338
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 8 O 4 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:
-1634.12335079
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-2.2389
-3.1081
3.8305
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.2075
-114.8221
-135.9242
0.0016
0.0025
-4.5979
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1634.12334479
Eh
Zero-point correction
0.185575
Eh
Thermal correction to Energy
0.202632
Eh
Thermal correction to Enthalpy
0.203576
Eh
Thermal correction to Gibbs Free Energy
0.139881
Eh
Sum of electronic and zero-point Energies
-1633.937770
Eh
Sum of electronic and thermal Energies
-1633.920713
Eh
Sum of electronic and thermal Enthalpies
-1633.919769
Eh
Sum of electronic and thermal Free Energies
-1633.983464
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.8908
38.1576
60.9322
66.9185
88.7688
137.9755
165.2496
175.5639
187.8367
220.9684
228.7526
268.8365
290.7861
293.5915
342.1686
352.3416
379.7562
415.5155
436.0300
463.2555
470.3214
489.1476
507.2252
526.2913
547.2224
552.7837
592.2157
597.6639
599.5902
608.4569
690.5143
696.7426
710.5551
719.8875
744.0492
745.8928
790.9192
805.6962
812.1502
817.3256
933.8374
934.8333
991.2108
991.5110
992.3749
1012.4578
1031.6579
1044.1531
1089.5348
1099.8659
1131.7220
1151.6804
1168.2015
1169.8992
1204.0200
1209.8782
1315.7706
1317.9571
1364.3734
1372.3245
1388.6679
1405.3286
1423.5102
1431.3360
1550.1193
1561.9502
1579.8493
1589.3137
1634.1146
1639.6127
3145.4468
3145.5945
3164.1573
3164.3518
3186.4618
3186.4999
3529.5725
3529.7854
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0003
-2.1164
-3.1927
3.8305
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.2079
-114.4672
-135.7360
0.0010
0.0007
-3.5721
Report data
This HTML file