GENERAL INFO

Title: 000154096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97897
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: -626.068498986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1282 0.0000 -0.0003 0.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5945 -79.8286 -92.4947 0.0002 -0.0018 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -626.068498986 Eh
Zero-point correction 0.182842 Eh
Thermal correction to Energy 0.193480 Eh
Thermal correction to Enthalpy 0.194424 Eh
Thermal correction to Gibbs Free Energy 0.145682 Eh
Sum of electronic and zero-point Energies -625.885657 Eh
Sum of electronic and thermal Energies -625.875019 Eh
Sum of electronic and thermal Enthalpies -625.874075 Eh
Sum of electronic and thermal Free Energies -625.922817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1282 0.0000 0.0003 0.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5972 -79.8286 -92.4947 0.0001 0.0016 0.0007

Report data Creative Commons License
This HTML file Creative Commons License