GENERAL INFO

Title: 000028422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -754.969671595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2625 4.9126 -2.3769 5.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3870 -107.3990 -107.9208 6.6178 -9.5801 4.2205

JOB |

Energies

Energy Value Units
SCF Done: -754.969700845 Eh
Zero-point correction 0.158191 Eh
Thermal correction to Energy 0.174198 Eh
Thermal correction to Enthalpy 0.175142 Eh
Thermal correction to Gibbs Free Energy 0.112504 Eh
Sum of electronic and zero-point Energies -754.811510 Eh
Sum of electronic and thermal Energies -754.795503 Eh
Sum of electronic and thermal Enthalpies -754.794559 Eh
Sum of electronic and thermal Free Energies -754.857197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6280 -5.6792 0.0045 5.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5357 -109.7190 -103.7333 5.4548 0.0194 0.0021

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