GENERAL INFO

Title: 000013057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10310
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: -644.938276553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4396 3.0905 0.0067 8.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6410 -64.0074 -84.9048 3.0658 -0.0272 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -644.938275115 Eh
Zero-point correction 0.163022 Eh
Thermal correction to Energy 0.173297 Eh
Thermal correction to Enthalpy 0.174242 Eh
Thermal correction to Gibbs Free Energy 0.127198 Eh
Sum of electronic and zero-point Energies -644.775253 Eh
Sum of electronic and thermal Energies -644.764978 Eh
Sum of electronic and thermal Enthalpies -644.764033 Eh
Sum of electronic and thermal Free Energies -644.811077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5146 -2.8774 0.0067 8.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0154 -64.3343 -84.9047 3.4220 0.0281 -0.0036

Report data Creative Commons License
This HTML file Creative Commons License