GENERAL INFO
Title:
000076228
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/47435
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 11 N 3
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:
-475.006012944
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5319
0.1737
0.0121
5.5346
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-55.2396
-61.3410
-69.2504
-0.9789
-0.3275
0.4727
JOB
|
Energies
Energy
Value
Units
SCF Done:
-475.006035219
Eh
Zero-point correction
0.179387
Eh
Thermal correction to Energy
0.190181
Eh
Thermal correction to Enthalpy
0.191125
Eh
Thermal correction to Gibbs Free Energy
0.142937
Eh
Sum of electronic and zero-point Energies
-474.826648
Eh
Sum of electronic and thermal Energies
-474.815854
Eh
Sum of electronic and thermal Enthalpies
-474.814910
Eh
Sum of electronic and thermal Free Energies
-474.863099
Eh
IR spectrum
Selected frequency:
.... select ....
Base
70.9363
74.4116
124.7290
148.8929
179.9871
203.0383
238.4585
276.1937
337.2646
353.8563
430.6353
464.2547
486.4850
511.9466
590.1731
631.9599
696.0233
726.1876
803.0183
809.4522
822.1925
894.9875
940.7107
970.0551
987.8071
990.4607
1056.9348
1105.9117
1112.1194
1122.4296
1142.6293
1165.9852
1224.0592
1257.7090
1293.3901
1337.0737
1364.9236
1387.6310
1431.7178
1449.7974
1455.1893
1460.2749
1465.8678
1478.0376
1493.7704
1502.0780
1521.8891
1560.1899
1628.0543
2947.9119
2955.1456
3016.1933
3019.2728
3100.6622
3110.6050
3145.5007
3147.0404
3167.2462
3174.6314
3175.7855
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5346
0.0238
0.0052
5.5346
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.5932
-61.2537
-69.2784
1.1384
-0.0119
0.0025
Report data
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