GENERAL INFO

Title: 000239695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153756
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: -664.114909196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6739 2.4106 -0.2067 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0476 -90.8525 -96.7815 2.9589 -0.1476 -0.4405

JOB |

Energies

Energy Value Units
SCF Done: -664.114915304 Eh
Zero-point correction 0.187234 Eh
Thermal correction to Energy 0.198733 Eh
Thermal correction to Enthalpy 0.199677 Eh
Thermal correction to Gibbs Free Energy 0.148828 Eh
Sum of electronic and zero-point Energies -663.927681 Eh
Sum of electronic and thermal Energies -663.916182 Eh
Sum of electronic and thermal Enthalpies -663.915238 Eh
Sum of electronic and thermal Free Energies -663.966087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6816 2.4141 0.0003 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0077 -90.9187 -96.8138 -2.8601 -0.0066 0.0191

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