GENERAL INFO
Title:
000081336
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50051
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 6 N 2 O 4
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:
-793.928478970
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
-2.4015
0.0008
2.4015
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.9971
-79.4652
-91.1175
-0.0004
0.0131
0.0035
JOB
|
Energies
Energy
Value
Units
SCF Done:
-793.928478970
Eh
Zero-point correction
0.147043
Eh
Thermal correction to Energy
0.157712
Eh
Thermal correction to Enthalpy
0.158656
Eh
Thermal correction to Gibbs Free Energy
0.110017
Eh
Sum of electronic and zero-point Energies
-793.781436
Eh
Sum of electronic and thermal Energies
-793.770767
Eh
Sum of electronic and thermal Enthalpies
-793.769823
Eh
Sum of electronic and thermal Free Energies
-793.818462
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-50.1373
-46.3172
66.3185
88.5842
186.3631
213.1430
259.4028
281.5789
292.6830
344.0813
395.5534
403.0718
404.6099
460.7270
525.3479
555.0834
566.4376
591.6664
596.4211
648.6655
684.9646
698.5066
741.5327
763.2120
764.0979
779.2395
786.8324
884.7328
902.8193
912.5797
976.2355
1000.5746
1006.0210
1018.1574
1048.3040
1140.3351
1148.5507
1173.5486
1177.8832
1180.3924
1189.7847
1202.4919
1270.9993
1334.3122
1358.0273
1379.3802
1382.7861
1416.5842
1437.9377
1445.9759
1520.9839
1581.3645
1588.2411
1621.0185
3145.6775
3165.8674
3187.0132
3201.8989
3221.7200
3224.2573
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
2.4015
0.0008
2.4015
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.9971
-79.2811
-91.1175
0.0001
-0.0130
-0.0036
Report data
This HTML file