GENERAL INFO

Title: 000211110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3
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: -664.053650478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0905 0.0026 -0.4163 5.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4717 -96.9054 -79.6707 0.0371 -3.7007 -0.0926

JOB |

Energies

Energy Value Units
SCF Done: -664.053645413 Eh
Zero-point correction 0.184654 Eh
Thermal correction to Energy 0.197577 Eh
Thermal correction to Enthalpy 0.198522 Eh
Thermal correction to Gibbs Free Energy 0.143549 Eh
Sum of electronic and zero-point Energies -663.868992 Eh
Sum of electronic and thermal Energies -663.856068 Eh
Sum of electronic and thermal Enthalpies -663.855124 Eh
Sum of electronic and thermal Free Energies -663.910096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0872 0.4542 0.0017 5.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1790 -79.7364 -96.9060 -4.0018 0.0122 -0.0052

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