GENERAL INFO

Title: 000012635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -446.924200241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2298 -65.7585 -52.8854 0.0187 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -446.924200241 Eh
Zero-point correction 0.044562 Eh
Thermal correction to Energy 0.053794 Eh
Thermal correction to Enthalpy 0.054738 Eh
Thermal correction to Gibbs Free Energy 0.009500 Eh
Sum of electronic and zero-point Energies -446.879638 Eh
Sum of electronic and thermal Energies -446.870406 Eh
Sum of electronic and thermal Enthalpies -446.869462 Eh
Sum of electronic and thermal Free Energies -446.914701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7584 -74.2299 -52.8854 -0.0021 -0.0002 -0.0003

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