GENERAL INFO

Title: 000022366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -718.129956972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9961 -0.9209 0.1041 7.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5760 -86.3030 -110.8936 -6.6761 -1.9763 9.6128

JOB |

Energies

Energy Value Units
SCF Done: -718.129942696 Eh
Zero-point correction 0.177064 Eh
Thermal correction to Energy 0.191208 Eh
Thermal correction to Enthalpy 0.192153 Eh
Thermal correction to Gibbs Free Energy 0.133730 Eh
Sum of electronic and zero-point Energies -717.952878 Eh
Sum of electronic and thermal Energies -717.938734 Eh
Sum of electronic and thermal Enthalpies -717.937790 Eh
Sum of electronic and thermal Free Energies -717.996212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0436 -0.4323 -0.0638 7.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6615 -82.2491 -114.1435 5.0674 0.1915 0.7467

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