GENERAL INFO

Title: 000085111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3
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: -511.914563671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9356 0.7017 -0.0830 3.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5482 -64.5989 -73.3276 3.3362 0.9196 0.2043

JOB |

Energies

Energy Value Units
SCF Done: -511.914577071 Eh
Zero-point correction 0.165806 Eh
Thermal correction to Energy 0.175526 Eh
Thermal correction to Enthalpy 0.176470 Eh
Thermal correction to Gibbs Free Energy 0.130895 Eh
Sum of electronic and zero-point Energies -511.748771 Eh
Sum of electronic and thermal Energies -511.739051 Eh
Sum of electronic and thermal Enthalpies -511.738107 Eh
Sum of electronic and thermal Free Energies -511.783682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9221 0.7604 0.0244 3.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1451 -64.7050 -73.3591 -3.0005 0.0729 -0.0175

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