GENERAL INFO
Title:
000108715
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85804
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 10 N 4 O 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:
-754.666246988
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0729
3.9557
0.0014
3.9564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6681
-81.7455
-86.2306
5.0066
0.0023
0.0006
JOB
|
Energies
Energy
Value
Units
SCF Done:
-754.666240291
Eh
Zero-point correction
0.188805
Eh
Thermal correction to Energy
0.203050
Eh
Thermal correction to Enthalpy
0.203994
Eh
Thermal correction to Gibbs Free Energy
0.147654
Eh
Sum of electronic and zero-point Energies
-754.477436
Eh
Sum of electronic and thermal Energies
-754.463190
Eh
Sum of electronic and thermal Enthalpies
-754.462246
Eh
Sum of electronic and thermal Free Energies
-754.518586
Eh
IR spectrum
Selected frequency:
.... select ....
Base
54.8126
63.2666
83.7965
98.1221
122.3025
134.1786
186.1714
207.0993
233.8175
264.1551
277.0952
284.2395
307.3340
328.5333
356.3100
380.1740
414.6134
417.5655
524.3876
567.9068
586.1231
599.8874
681.1537
695.3572
702.3637
707.7575
747.7554
755.4921
814.5468
897.6873
947.2873
1024.3705
1089.2631
1109.1471
1120.4804
1126.5319
1131.9577
1176.4465
1223.1489
1229.5931
1271.4609
1285.7106
1354.6227
1359.2919
1400.2562
1421.2113
1436.5576
1464.9184
1470.3576
1472.2627
1485.2095
1485.9796
1489.7881
1505.7263
1526.7420
1581.3502
1638.4119
1666.3358
1683.5789
2996.8804
3008.8347
3009.4038
3094.8217
3103.0043
3103.5541
3106.3061
3124.2624
3124.8524
3531.7197
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3097
-3.9444
0.0014
3.9565
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.9776
-82.7612
-86.2306
6.5851
-0.0024
-0.0011
Report data
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