GENERAL INFO

Title: 000137234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71158
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: -626.071854291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5018 0.1407 0.0158 1.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8948 -81.5045 -92.3844 6.2968 0.3010 0.6411

JOB |

Energies

Energy Value Units
SCF Done: -626.071852611 Eh
Zero-point correction 0.182720 Eh
Thermal correction to Energy 0.193466 Eh
Thermal correction to Enthalpy 0.194410 Eh
Thermal correction to Gibbs Free Energy 0.145218 Eh
Sum of electronic and zero-point Energies -625.889132 Eh
Sum of electronic and thermal Energies -625.878387 Eh
Sum of electronic and thermal Enthalpies -625.877443 Eh
Sum of electronic and thermal Free Energies -625.926634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5015 -0.1457 0.0009 1.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8945 -81.5060 -92.4219 6.2738 -0.0148 0.0351

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