GENERAL INFO

Title: 000247635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3
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: -626.106657061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0891 5.4226 0.0033 5.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6837 -78.9343 -92.2903 10.2084 0.1903 0.2174

JOB |

Energies

Energy Value Units
SCF Done: -626.106656604 Eh
Zero-point correction 0.183482 Eh
Thermal correction to Energy 0.194365 Eh
Thermal correction to Enthalpy 0.195309 Eh
Thermal correction to Gibbs Free Energy 0.145261 Eh
Sum of electronic and zero-point Energies -625.923174 Eh
Sum of electronic and thermal Energies -625.912292 Eh
Sum of electronic and thermal Enthalpies -625.911347 Eh
Sum of electronic and thermal Free Energies -625.961395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0695 5.4265 0.0023 5.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6054 -79.3114 -92.2934 10.2328 -0.0044 0.0031

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