GENERAL INFO

Title: 000087286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -646.205511705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3910 1.5284 -0.7449 2.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9334 -87.1083 -79.3811 -6.6170 -0.0478 0.9970

JOB |

Energies

Energy Value Units
SCF Done: -646.205522863 Eh
Zero-point correction 0.183808 Eh
Thermal correction to Energy 0.195374 Eh
Thermal correction to Enthalpy 0.196318 Eh
Thermal correction to Gibbs Free Energy 0.145056 Eh
Sum of electronic and zero-point Energies -646.021715 Eh
Sum of electronic and thermal Energies -646.010149 Eh
Sum of electronic and thermal Enthalpies -646.009205 Eh
Sum of electronic and thermal Free Energies -646.060467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3883 -1.5445 0.7161 2.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9751 -87.6064 -79.4576 6.5164 -0.6745 1.0042

Report data Creative Commons License
This HTML file Creative Commons License