GENERAL INFO

Title: 000142907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 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: -678.916995423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1661 1.8873 0.1901 8.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5289 -95.7442 -92.3532 0.7098 -0.0670 0.4544

JOB |

Energies

Energy Value Units
SCF Done: -678.916997981 Eh
Zero-point correction 0.150002 Eh
Thermal correction to Energy 0.162754 Eh
Thermal correction to Enthalpy 0.163698 Eh
Thermal correction to Gibbs Free Energy 0.108647 Eh
Sum of electronic and zero-point Energies -678.766996 Eh
Sum of electronic and thermal Energies -678.754244 Eh
Sum of electronic and thermal Enthalpies -678.753300 Eh
Sum of electronic and thermal Free Energies -678.808351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1833 -1.8183 -0.1064 8.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6935 -95.5750 -92.5309 0.7706 0.4511 -0.9154

Report data Creative Commons License
This HTML file Creative Commons License