GENERAL INFO

Title: 000295912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4N4
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: -487.487414333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0541 3.0422 0.0872 4.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3056 -63.4268 -63.9888 7.3299 -0.1733 0.2288

JOB |

Energies

Energy Value Units
SCF Done: -487.487424388 Eh
Zero-point correction 0.100505 Eh
Thermal correction to Energy 0.109715 Eh
Thermal correction to Enthalpy 0.110659 Eh
Thermal correction to Gibbs Free Energy 0.065882 Eh
Sum of electronic and zero-point Energies -487.386919 Eh
Sum of electronic and thermal Energies -487.377710 Eh
Sum of electronic and thermal Enthalpies -487.376766 Eh
Sum of electronic and thermal Free Energies -487.421543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 2.9541 -0.0002 4.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2865 -64.2138 -63.9897 7.3905 0.0007 0.0022

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