GENERAL INFO

Title: 000277476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173575
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: -626.119029203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1234 -1.6347 -0.0072 4.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5767 -73.7453 -92.3163 -10.9701 0.0078 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -626.119013112 Eh
Zero-point correction 0.183617 Eh
Thermal correction to Energy 0.194657 Eh
Thermal correction to Enthalpy 0.195601 Eh
Thermal correction to Gibbs Free Energy 0.147062 Eh
Sum of electronic and zero-point Energies -625.935396 Eh
Sum of electronic and thermal Energies -625.924356 Eh
Sum of electronic and thermal Enthalpies -625.923412 Eh
Sum of electronic and thermal Free Energies -625.971951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1961 1.4381 0.0145 4.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8357 -74.8918 -92.3170 10.5981 0.0345 0.0495

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