GENERAL INFO
Title:
000124453
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90802
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 N 5 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:
-812.031396429
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6437
0.9008
2.1329
2.4031
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9706
-99.9637
-100.0524
-14.8260
10.4339
-1.9834
JOB
|
Energies
Energy
Value
Units
SCF Done:
-812.031377254
Eh
Zero-point correction
0.235745
Eh
Thermal correction to Energy
0.250848
Eh
Thermal correction to Enthalpy
0.251793
Eh
Thermal correction to Gibbs Free Energy
0.191202
Eh
Sum of electronic and zero-point Energies
-811.795632
Eh
Sum of electronic and thermal Energies
-811.780529
Eh
Sum of electronic and thermal Enthalpies
-811.779585
Eh
Sum of electronic and thermal Free Energies
-811.840175
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1392
24.9289
63.7505
81.7577
103.8817
155.4525
168.4469
200.2784
207.8852
219.7162
246.5195
275.3452
295.4041
365.6931
408.6619
455.7983
492.2901
509.8960
513.9406
545.4364
561.8656
569.8764
622.7639
644.8591
661.1308
671.5498
705.3086
762.1349
790.5693
791.0277
818.1928
851.1944
868.5052
907.3371
929.7600
956.7417
963.4597
968.0730
983.4948
1030.3179
1037.2602
1059.5753
1082.9003
1099.5265
1124.8002
1153.3227
1188.3547
1195.4897
1221.2731
1230.5706
1249.2984
1270.3455
1291.7450
1299.7267
1311.6073
1315.2030
1315.8335
1332.1202
1348.3504
1360.8163
1379.4329
1381.1745
1392.2260
1433.5503
1453.4385
1465.6853
1471.5670
1485.8228
1544.3745
1578.7828
1632.5192
2926.5540
2949.1926
2991.9129
3003.4920
3048.3086
3063.6627
3091.0157
3098.4950
3166.2091
3232.1639
3540.1437
3560.4549
3695.3515
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6480
-1.0784
-2.0472
2.4029
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2721
-100.6771
-99.8415
14.1000
-11.4302
-1.7355
Report data
This HTML file