GENERAL INFO
Title:
000292661
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/180959
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C8H9N5
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:
-583.298039254
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8768
-2.8812
-0.0155
4.0716
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.2369
-61.7934
-82.5889
3.0002
-0.5177
0.1451
JOB
|
Energies
Energy
Value
Units
SCF Done:
-583.298038498
Eh
Zero-point correction
0.170566
Eh
Thermal correction to Energy
0.181990
Eh
Thermal correction to Enthalpy
0.182934
Eh
Thermal correction to Gibbs Free Energy
0.134321
Eh
Sum of electronic and zero-point Energies
-583.127472
Eh
Sum of electronic and thermal Energies
-583.116049
Eh
Sum of electronic and thermal Enthalpies
-583.115105
Eh
Sum of electronic and thermal Free Energies
-583.163717
Eh
IR spectrum
Selected frequency:
.... select ....
Base
63.5811
146.0657
200.0941
209.0333
222.0208
304.0251
306.0644
330.0960
337.4600
362.2232
387.2673
395.3591
421.5439
423.6956
507.0773
508.2103
524.3879
530.8559
553.1204
561.9808
641.4096
690.2544
711.7772
715.2642
777.2803
825.0291
830.6560
838.3301
898.5910
930.8026
964.1807
1032.7035
1040.7462
1100.4187
1124.3691
1145.3199
1246.2185
1295.1890
1309.9576
1344.9531
1385.4351
1406.1779
1466.8227
1473.6614
1518.6640
1546.2110
1558.4128
1598.8778
1621.5500
1637.9501
1651.7113
3102.3795
3118.2491
3165.5160
3559.4903
3568.7212
3572.3865
3712.6229
3717.1537
3730.2549
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8703
2.8875
0.0404
4.0716
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.4879
-61.9892
-82.5988
-2.7951
0.0224
0.0355
Report data
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