GENERAL INFO

Title: 000115020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 1
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: -415.172068595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3474 3.9678 0.0006 4.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1532 -52.4751 -53.0805 4.3552 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -415.172061584 Eh
Zero-point correction 0.088049 Eh
Thermal correction to Energy 0.095313 Eh
Thermal correction to Enthalpy 0.096257 Eh
Thermal correction to Gibbs Free Energy 0.055900 Eh
Sum of electronic and zero-point Energies -415.084013 Eh
Sum of electronic and thermal Energies -415.076749 Eh
Sum of electronic and thermal Enthalpies -415.075804 Eh
Sum of electronic and thermal Free Energies -415.116161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8786 -3.6013 -0.0001 4.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4992 -51.0199 -53.0811 4.7529 0.0019 0.0003

Report data Creative Commons License
This HTML file Creative Commons License