GENERAL INFO

Title: 000035068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 6
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: -944.168632261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0937 -0.0054 0.0002 6.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4815 -99.4322 -131.7322 0.0378 0.0027 5.2830

JOB |

Energies

Energy Value Units
SCF Done: -944.168634672 Eh
Zero-point correction 0.254122 Eh
Thermal correction to Energy 0.271750 Eh
Thermal correction to Enthalpy 0.272694 Eh
Thermal correction to Gibbs Free Energy 0.206477 Eh
Sum of electronic and zero-point Energies -943.914513 Eh
Sum of electronic and thermal Energies -943.896885 Eh
Sum of electronic and thermal Enthalpies -943.895941 Eh
Sum of electronic and thermal Free Energies -943.962157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -6.0937 -0.0002 6.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2004 -152.4866 -131.9635 0.0030 4.5147 -0.0005

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