GENERAL INFO

Title: 000027491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 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: -567.732016920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3316 0.0000 -0.0006 7.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0057 -57.8417 -71.2636 0.0002 -0.0011 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -567.732016921 Eh
Zero-point correction 0.130534 Eh
Thermal correction to Energy 0.139426 Eh
Thermal correction to Enthalpy 0.140370 Eh
Thermal correction to Gibbs Free Energy 0.096331 Eh
Sum of electronic and zero-point Energies -567.601483 Eh
Sum of electronic and thermal Energies -567.592591 Eh
Sum of electronic and thermal Enthalpies -567.591647 Eh
Sum of electronic and thermal Free Energies -567.635686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3316 0.0000 0.0006 7.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4977 -57.8417 -71.2636 0.0000 -0.0011 0.0005

Report data Creative Commons License
This HTML file Creative Commons License