GENERAL INFO

Title: 000133196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 1
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: -563.740156452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 3.5361 0.0014 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9168 -79.4072 -68.5949 -18.8119 -0.0077 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -563.740142844 Eh
Zero-point correction 0.124406 Eh
Thermal correction to Energy 0.135557 Eh
Thermal correction to Enthalpy 0.136501 Eh
Thermal correction to Gibbs Free Energy 0.086143 Eh
Sum of electronic and zero-point Energies -563.615737 Eh
Sum of electronic and thermal Energies -563.604586 Eh
Sum of electronic and thermal Enthalpies -563.603642 Eh
Sum of electronic and thermal Free Energies -563.654000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1911 -3.5313 0.0005 3.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5677 -81.8031 -68.5952 16.3922 -0.0068 -0.0128

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