GENERAL INFO
Title:
000059399
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37721
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 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:
-627.469783228
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5371
-0.5342
1.4312
2.1671
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.7095
-74.4135
-84.6777
10.3901
-0.3321
-0.4209
JOB
|
Energies
Energy
Value
Units
SCF Done:
-627.469783858
Eh
Zero-point correction
0.218786
Eh
Thermal correction to Energy
0.231886
Eh
Thermal correction to Enthalpy
0.232830
Eh
Thermal correction to Gibbs Free Energy
0.177312
Eh
Sum of electronic and zero-point Energies
-627.250998
Eh
Sum of electronic and thermal Energies
-627.237898
Eh
Sum of electronic and thermal Enthalpies
-627.236954
Eh
Sum of electronic and thermal Free Energies
-627.292472
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.4508
29.0794
61.3309
85.8614
119.3014
179.7689
207.4538
238.7532
291.9110
333.9777
343.8606
376.8429
396.7809
403.8330
442.4720
510.4340
549.5446
599.9491
617.7557
650.4275
679.9683
707.3145
759.6837
786.1087
805.9325
817.1141
836.6875
855.8330
918.4435
934.8020
976.8135
982.5158
990.3094
993.4340
1018.5116
1027.3745
1055.9409
1074.1564
1080.5696
1095.1146
1124.4873
1166.3714
1171.1699
1187.0953
1204.2514
1217.8438
1284.6384
1289.1450
1310.8346
1327.4200
1355.7553
1381.5177
1384.3040
1439.4432
1460.5489
1479.9582
1483.8826
1488.5369
1592.0280
1592.1522
1614.8265
1687.1506
2859.4335
2892.6689
3012.3031
3020.5655
3076.6574
3089.2777
3113.9549
3115.8488
3130.5477
3141.8383
3160.4285
3583.5366
3732.9747
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5496
0.5571
1.4087
2.1671
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.8234
-74.7118
-84.7334
10.2156
-0.2730
0.0529
Report data
This HTML file