GENERAL INFO
Title:
000076792
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/48518
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:
-570.053036904
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0118
-3.5051
-0.1342
4.6233
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.6559
-67.9245
-72.1163
-3.5243
0.9127
-2.8479
JOB
|
Energies
Energy
Value
Units
SCF Done:
-570.053038179
Eh
Zero-point correction
0.172760
Eh
Thermal correction to Energy
0.184653
Eh
Thermal correction to Enthalpy
0.185597
Eh
Thermal correction to Gibbs Free Energy
0.134452
Eh
Sum of electronic and zero-point Energies
-569.880279
Eh
Sum of electronic and thermal Energies
-569.868385
Eh
Sum of electronic and thermal Enthalpies
-569.867441
Eh
Sum of electronic and thermal Free Energies
-569.918587
Eh
IR spectrum
Selected frequency:
.... select ....
Base
50.8752
65.8678
109.8594
126.7560
134.0302
183.5293
222.9590
243.8582
277.9324
313.3336
319.9619
414.2034
449.8351
473.7010
512.4314
541.5462
595.5333
629.6640
688.8292
757.5716
766.3756
791.1156
813.5481
856.1240
864.7515
938.6537
984.1924
988.5665
1000.4284
1056.4256
1112.6248
1114.6375
1155.9569
1179.3323
1199.0575
1237.6292
1280.6372
1289.1858
1304.2948
1373.6798
1419.2170
1435.2809
1443.1393
1468.6865
1472.6570
1501.2564
1564.0895
1600.2459
1619.2672
1682.2085
2963.7848
3053.3921
3125.7105
3129.9286
3154.1179
3164.8241
3174.6990
3382.1909
3495.1160
3563.4100
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9215
-3.5702
-0.3052
4.6233
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.6111
-68.7230
-72.3253
-3.3924
0.6325
-2.8789
Report data
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