GENERAL INFO
Title:
000066184
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39597
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 12 N 4 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:
-870.971367748
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.0866
-2.8102
-0.0019
10.4708
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.2392
-117.6640
-110.1513
-8.0518
0.0019
-0.0024
JOB
|
Energies
Energy
Value
Units
SCF Done:
-870.971360588
Eh
Zero-point correction
0.234050
Eh
Thermal correction to Energy
0.250295
Eh
Thermal correction to Enthalpy
0.251240
Eh
Thermal correction to Gibbs Free Energy
0.190950
Eh
Sum of electronic and zero-point Energies
-870.737311
Eh
Sum of electronic and thermal Energies
-870.721065
Eh
Sum of electronic and thermal Enthalpies
-870.720121
Eh
Sum of electronic and thermal Free Energies
-870.780411
Eh
IR spectrum
Selected frequency:
.... select ....
Base
45.3977
64.9739
101.2705
121.6297
144.9463
154.0940
157.4675
174.2447
194.7556
214.5541
249.4979
267.7372
286.1583
308.8730
330.0420
341.1476
378.1685
384.5235
422.5476
449.5395
483.6848
496.0233
512.8368
526.1206
579.6666
613.5572
617.2898
636.9472
660.0437
714.0228
730.3747
752.7787
761.7261
773.3822
790.4511
798.4085
839.6821
869.4666
915.2739
961.2215
979.2567
1010.2481
1014.8105
1032.9774
1053.8499
1070.5988
1122.0710
1141.6317
1162.0138
1164.6151
1215.1438
1246.3654
1270.9025
1297.4453
1312.7656
1341.4678
1353.5705
1388.4456
1399.1298
1410.9629
1412.2785
1429.4093
1460.0887
1460.4471
1468.8650
1476.7011
1478.7520
1491.2907
1500.0372
1508.4893
1537.0805
1551.4049
1619.8139
1629.0212
1634.6398
2974.7851
2975.7247
2993.5741
3046.3040
3049.0706
3087.6171
3091.2803
3094.5409
3121.6197
3159.3892
3163.6558
3507.2868
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0517
-2.9325
0.0020
10.4708
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.5994
-117.6910
-110.1514
7.5628
0.0028
0.0027
Report data
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