GENERAL INFO
Title:
000104855
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86968
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 13 N 5
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:
-737.883353327
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4472
-0.9854
-0.0005
5.5356
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-53.8854
-98.4629
-102.7301
4.7322
0.0054
-0.0014
JOB
|
Energies
Energy
Value
Units
SCF Done:
-737.883346076
Eh
Zero-point correction
0.234543
Eh
Thermal correction to Energy
0.249648
Eh
Thermal correction to Enthalpy
0.250592
Eh
Thermal correction to Gibbs Free Energy
0.192712
Eh
Sum of electronic and zero-point Energies
-737.648803
Eh
Sum of electronic and thermal Energies
-737.633699
Eh
Sum of electronic and thermal Enthalpies
-737.632754
Eh
Sum of electronic and thermal Free Energies
-737.690634
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-78.5780
57.4313
68.2609
85.9210
104.6148
140.5589
148.7924
149.0309
182.1909
249.2291
258.7566
264.2773
280.7383
301.7507
337.9410
342.2037
379.9339
450.8120
455.0151
459.2856
490.1276
540.6236
559.0360
589.3187
595.8200
627.7673
649.0463
688.0091
697.9986
722.2278
746.3213
795.0477
812.6923
828.7270
848.1019
941.9251
955.6017
985.3006
1006.7892
1020.8140
1033.3001
1053.4509
1070.0789
1119.9571
1131.6609
1163.4863
1173.7942
1229.2201
1231.9063
1293.5188
1313.8476
1323.0958
1365.3440
1380.3890
1393.0732
1395.0158
1407.8551
1428.5108
1441.7513
1457.3857
1458.6991
1463.2153
1470.0957
1476.1370
1481.3808
1483.0939
1529.7084
1554.1994
1581.5199
1597.6657
1639.6401
2970.4588
2972.5662
2973.3351
3045.4325
3045.4885
3047.1811
3109.3929
3111.1798
3114.5946
3131.8311
3169.3944
3577.4001
3724.2981
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4632
-0.8923
-0.0005
5.5356
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-54.0523
-98.5336
-102.7302
4.1812
0.0050
-0.0016
Report data
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