GENERAL INFO

Title: 000148566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -638.927025425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5772 0.8137 -1.5586 4.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5644 -74.6982 -79.4945 2.1230 2.7545 -0.4863

JOB |

Energies

Energy Value Units
SCF Done: -638.927013662 Eh
Zero-point correction 0.130175 Eh
Thermal correction to Energy 0.141081 Eh
Thermal correction to Enthalpy 0.142025 Eh
Thermal correction to Gibbs Free Energy 0.092200 Eh
Sum of electronic and zero-point Energies -638.796839 Eh
Sum of electronic and thermal Energies -638.785933 Eh
Sum of electronic and thermal Enthalpies -638.784989 Eh
Sum of electronic and thermal Free Energies -638.834813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4704 1.3006 -1.5395 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5419 -75.0813 -79.4761 1.3615 2.5765 -0.6237

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