GENERAL INFO
Title:
000109017
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85612
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 9 N 3 O 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:
-587.122846908
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2505
-0.0560
-0.1495
4.2535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-45.7905
-78.1405
-77.9611
7.3510
3.0344
0.1572
JOB
|
Energies
Energy
Value
Units
SCF Done:
-587.122840712
Eh
Zero-point correction
0.170800
Eh
Thermal correction to Energy
0.181344
Eh
Thermal correction to Enthalpy
0.182288
Eh
Thermal correction to Gibbs Free Energy
0.133641
Eh
Sum of electronic and zero-point Energies
-586.952041
Eh
Sum of electronic and thermal Energies
-586.941497
Eh
Sum of electronic and thermal Enthalpies
-586.940553
Eh
Sum of electronic and thermal Free Energies
-586.989200
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.6297
67.5186
106.1897
156.6822
254.3192
263.4837
314.2765
340.1184
430.7809
459.4520
478.2267
523.9091
542.7260
582.1264
599.6067
615.0672
645.3438
671.7830
740.4476
752.9907
769.5890
782.7323
817.8510
857.8531
861.4456
886.0012
936.6574
942.9078
974.6560
979.8743
1009.5099
1061.4370
1109.3456
1158.0418
1169.6908
1194.3558
1219.8390
1254.2967
1274.5846
1307.5100
1371.0560
1388.0479
1409.3526
1436.0606
1444.0210
1474.6716
1523.4767
1588.3881
1596.5109
1630.3792
1646.0580
2971.6691
3074.6097
3128.7806
3142.3558
3157.3812
3169.8131
3479.8387
3518.8023
3673.3000
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2238
-0.2217
-0.4500
4.2535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.7765
-76.5128
-77.7362
10.7011
3.2620
0.7443
Report data
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