GENERAL INFO

Title: 000175045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 2
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: -776.374577741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9624 0.0000 0.0006 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2970 -118.2485 -97.3900 0.0008 0.0051 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -776.374577739 Eh
Zero-point correction 0.189707 Eh
Thermal correction to Energy 0.203526 Eh
Thermal correction to Enthalpy 0.204471 Eh
Thermal correction to Gibbs Free Energy 0.149233 Eh
Sum of electronic and zero-point Energies -776.184870 Eh
Sum of electronic and thermal Energies -776.171051 Eh
Sum of electronic and thermal Enthalpies -776.170107 Eh
Sum of electronic and thermal Free Energies -776.225345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9624 0.0000 0.0006 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7818 -118.2484 -97.3900 0.0000 0.0046 0.0002

Report data Creative Commons License
This HTML file Creative Commons License