GENERAL INFO

Title: 000092281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -626.025048326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3040 -0.0297 -0.0006 3.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9826 -85.7122 -82.5674 -2.5907 -0.0128 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -626.025048668 Eh
Zero-point correction 0.179346 Eh
Thermal correction to Energy 0.189874 Eh
Thermal correction to Enthalpy 0.190818 Eh
Thermal correction to Gibbs Free Energy 0.142107 Eh
Sum of electronic and zero-point Energies -625.845703 Eh
Sum of electronic and thermal Energies -625.835175 Eh
Sum of electronic and thermal Enthalpies -625.834230 Eh
Sum of electronic and thermal Free Energies -625.882941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 -0.0420 0.0004 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8200 -85.7314 -82.5677 2.6284 -0.0219 0.0421

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