GENERAL INFO

Title: 000073697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 N 4
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: -677.662653613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3854 -105.1695 -90.4986 -0.0002 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -677.662653614 Eh
Zero-point correction 0.124211 Eh
Thermal correction to Energy 0.138133 Eh
Thermal correction to Enthalpy 0.139077 Eh
Thermal correction to Gibbs Free Energy 0.082346 Eh
Sum of electronic and zero-point Energies -677.538442 Eh
Sum of electronic and thermal Energies -677.524521 Eh
Sum of electronic and thermal Enthalpies -677.523576 Eh
Sum of electronic and thermal Free Energies -677.580307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3854 -105.1695 -90.4986 0.0000 -0.0007 0.0001

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