GENERAL INFO

Title: 000076826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -492.535408370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0998 4.9967 0.0005 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2948 -54.2449 -66.0451 11.2400 0.0018 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -492.535411797 Eh
Zero-point correction 0.124554 Eh
Thermal correction to Energy 0.132714 Eh
Thermal correction to Enthalpy 0.133658 Eh
Thermal correction to Gibbs Free Energy 0.091263 Eh
Sum of electronic and zero-point Energies -492.410858 Eh
Sum of electronic and thermal Energies -492.402698 Eh
Sum of electronic and thermal Enthalpies -492.401754 Eh
Sum of electronic and thermal Free Energies -492.444149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9951 5.0808 -0.0005 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4345 -54.9327 -66.0451 -11.4023 0.0018 0.0006

Report data Creative Commons License
This HTML file Creative Commons License