GENERAL INFO

Title: 000042997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29547
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: -646.202756803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 -6.4125 0.6400 6.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3711 -80.8771 -85.0214 -10.9738 1.6994 1.0582

JOB |

Energies

Energy Value Units
SCF Done: -646.202737822 Eh
Zero-point correction 0.184691 Eh
Thermal correction to Energy 0.197382 Eh
Thermal correction to Enthalpy 0.198326 Eh
Thermal correction to Gibbs Free Energy 0.145766 Eh
Sum of electronic and zero-point Energies -646.018047 Eh
Sum of electronic and thermal Energies -646.005356 Eh
Sum of electronic and thermal Enthalpies -646.004412 Eh
Sum of electronic and thermal Free Energies -646.056972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2247 6.4294 -0.5513 6.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4570 -83.7296 -84.8520 8.9401 -1.8876 0.7780

Report data Creative Commons License
This HTML file Creative Commons License