GENERAL INFO

Title: 000067294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -679.428834683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0007 -1.3409 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9236 -81.7235 -82.7903 10.5756 -0.0058 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -679.428858097 Eh
Zero-point correction 0.183640 Eh
Thermal correction to Energy 0.197856 Eh
Thermal correction to Enthalpy 0.198800 Eh
Thermal correction to Gibbs Free Energy 0.141305 Eh
Sum of electronic and zero-point Energies -679.245218 Eh
Sum of electronic and thermal Energies -679.231003 Eh
Sum of electronic and thermal Enthalpies -679.230058 Eh
Sum of electronic and thermal Free Energies -679.287553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0007 1.3411 1.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5051 -83.1418 -83.1241 -10.4936 0.0059 -0.0016

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