GENERAL INFO

Title: 000136072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -449.415078592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8717 -73.1022 -57.1779 -0.0006 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -449.415078592 Eh
Zero-point correction 0.096163 Eh
Thermal correction to Energy 0.102736 Eh
Thermal correction to Enthalpy 0.103681 Eh
Thermal correction to Gibbs Free Energy 0.064839 Eh
Sum of electronic and zero-point Energies -449.318915 Eh
Sum of electronic and thermal Energies -449.312342 Eh
Sum of electronic and thermal Enthalpies -449.311398 Eh
Sum of electronic and thermal Free Energies -449.350240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8718 -73.1022 -57.1779 0.0000 -0.0001 -0.0001

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