GENERAL INFO

Title: 000278156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177177
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: -626.082207667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4652 0.1942 -0.0313 2.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1287 -80.3203 -92.3099 -1.2673 0.0094 -0.9146

JOB |

Energies

Energy Value Units
SCF Done: -626.082213783 Eh
Zero-point correction 0.183431 Eh
Thermal correction to Energy 0.194016 Eh
Thermal correction to Enthalpy 0.194960 Eh
Thermal correction to Gibbs Free Energy 0.146399 Eh
Sum of electronic and zero-point Energies -625.898782 Eh
Sum of electronic and thermal Energies -625.888198 Eh
Sum of electronic and thermal Enthalpies -625.887254 Eh
Sum of electronic and thermal Free Energies -625.935815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4675 -0.1673 0.0007 2.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1439 -80.2272 -92.3795 1.5009 -0.0254 0.0560

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