GENERAL INFO

Title: 000096305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -681.298759878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9546 -85.8155 -97.2047 10.9775 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -681.298749815 Eh
Zero-point correction 0.195252 Eh
Thermal correction to Energy 0.208561 Eh
Thermal correction to Enthalpy 0.209505 Eh
Thermal correction to Gibbs Free Energy 0.152931 Eh
Sum of electronic and zero-point Energies -681.103498 Eh
Sum of electronic and thermal Energies -681.090189 Eh
Sum of electronic and thermal Enthalpies -681.089245 Eh
Sum of electronic and thermal Free Energies -681.145819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1303 -85.6402 -97.2046 11.3290 0.0012 -0.0002

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