GENERAL INFO
Title:
000066882
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39041
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 10 N 2 O 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:
-570.107144199
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8157
-3.7059
-0.0100
4.1268
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.8093
-57.0350
-75.4903
13.4166
0.0375
-0.0264
JOB
|
Energies
Energy
Value
Units
SCF Done:
-570.107159500
Eh
Zero-point correction
0.171985
Eh
Thermal correction to Energy
0.183248
Eh
Thermal correction to Enthalpy
0.184192
Eh
Thermal correction to Gibbs Free Energy
0.135156
Eh
Sum of electronic and zero-point Energies
-569.935174
Eh
Sum of electronic and thermal Energies
-569.923911
Eh
Sum of electronic and thermal Enthalpies
-569.922967
Eh
Sum of electronic and thermal Free Energies
-569.972003
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-80.3556
60.2166
76.3322
145.8414
168.6925
232.5477
276.5692
289.6055
306.5441
310.0588
324.9934
378.5685
429.5414
443.1798
483.0728
499.3308
570.7349
575.5044
612.8239
629.1477
642.6359
721.4732
754.5295
777.1821
805.4710
842.6564
900.9693
933.4244
956.5248
990.4545
1028.3433
1053.7186
1087.5858
1155.6456
1194.3789
1232.7452
1243.2742
1305.4439
1333.6467
1373.3042
1396.0759
1436.2772
1454.3775
1469.0311
1511.8571
1539.5544
1614.8813
1615.7281
1629.2253
1644.3016
2985.4686
3070.7181
3102.7512
3114.9084
3134.2576
3208.7863
3525.2138
3567.8910
3608.8980
3715.8394
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7402
3.7420
0.0104
4.1269
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.1732
-57.7673
-75.4906
-13.4700
-0.0417
-0.0179
Report data
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