GENERAL INFO
Title:
000066561
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39339
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 7 N 1 O 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:
-1024.61617356
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.6864
2.5939
-0.0023
10.9967
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.6843
-74.6090
-98.0797
7.4487
1.9277
3.7683
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1024.61615704
Eh
Zero-point correction
0.143257
Eh
Thermal correction to Energy
0.154946
Eh
Thermal correction to Enthalpy
0.155890
Eh
Thermal correction to Gibbs Free Energy
0.105211
Eh
Sum of electronic and zero-point Energies
-1024.472900
Eh
Sum of electronic and thermal Energies
-1024.461211
Eh
Sum of electronic and thermal Enthalpies
-1024.460267
Eh
Sum of electronic and thermal Free Energies
-1024.510946
Eh
IR spectrum
Selected frequency:
.... select ....
Base
43.7215
90.6115
148.8558
178.4690
182.9057
215.9674
238.0544
259.0501
311.8803
338.1280
412.4364
416.9765
433.7143
466.1706
520.8030
527.1441
547.3010
599.6986
633.1909
644.5377
772.9315
786.6008
794.5712
809.3347
842.0909
847.1883
921.6487
931.1563
943.5927
959.0103
970.5111
990.2884
1000.1608
1037.4320
1061.5348
1132.2477
1161.2462
1205.0680
1224.1567
1242.4309
1349.1691
1366.3401
1393.5319
1417.2151
1437.3048
1444.3486
1493.8200
1559.0480
1589.0554
1620.5850
2425.4384
3138.9420
3142.4510
3151.4318
3154.4521
3173.0824
3183.6105
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.7432
2.3343
-0.2574
10.9969
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.9797
-73.7599
-98.7257
6.3466
-0.0715
0.7015
Report data
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