GENERAL INFO

Title: 000092970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -568.588808842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4167 2.2070 3.5426 8.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2879 -76.9834 -76.5469 6.0202 5.5589 0.6036

JOB |

Energies

Energy Value Units
SCF Done: -568.588809087 Eh
Zero-point correction 0.132212 Eh
Thermal correction to Energy 0.143528 Eh
Thermal correction to Enthalpy 0.144472 Eh
Thermal correction to Gibbs Free Energy 0.094199 Eh
Sum of electronic and zero-point Energies -568.456597 Eh
Sum of electronic and thermal Energies -568.445281 Eh
Sum of electronic and thermal Enthalpies -568.444337 Eh
Sum of electronic and thermal Free Energies -568.494610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6753 -3.6764 -0.0114 8.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9520 -76.6947 -77.2746 -8.7150 -0.0790 0.0944

Report data Creative Commons License
This HTML file Creative Commons License