GENERAL INFO

Title: 000096443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -644.912337954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9553 -7.0509 0.1894 7.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4226 -85.0252 -84.6984 7.1135 -2.4837 -0.7164

JOB |

Energies

Energy Value Units
SCF Done: -644.912340319 Eh
Zero-point correction 0.160989 Eh
Thermal correction to Energy 0.172452 Eh
Thermal correction to Enthalpy 0.173396 Eh
Thermal correction to Gibbs Free Energy 0.122961 Eh
Sum of electronic and zero-point Energies -644.751351 Eh
Sum of electronic and thermal Energies -644.739888 Eh
Sum of electronic and thermal Enthalpies -644.738944 Eh
Sum of electronic and thermal Free Energies -644.789379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5695 -7.1477 0.1383 7.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5714 -85.6970 -84.6151 5.5536 -2.7978 -0.6876

Report data Creative Commons License
This HTML file Creative Commons License