GENERAL INFO

Title: 000257027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O2
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: -852.410483733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7653 -3.8008 0.4431 3.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9327 -113.4444 -112.2791 -11.3214 7.3651 -1.0091

JOB |

Energies

Energy Value Units
SCF Done: -852.410489635 Eh
Zero-point correction 0.200990 Eh
Thermal correction to Energy 0.215283 Eh
Thermal correction to Enthalpy 0.216227 Eh
Thermal correction to Gibbs Free Energy 0.158403 Eh
Sum of electronic and zero-point Energies -852.209500 Eh
Sum of electronic and thermal Energies -852.195207 Eh
Sum of electronic and thermal Enthalpies -852.194263 Eh
Sum of electronic and thermal Free Energies -852.252086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8589 -3.2807 -1.9306 3.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8675 -111.7319 -113.9542 -13.3083 0.6675 -1.5014

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