GENERAL INFO

Title: 000223815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.138889868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9712 0.0000 0.0000 1.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3379 -84.4851 -83.6893 0.0001 0.0001 -6.5600

JOB |

Energies

Energy Value Units
SCF Done: -646.138891788 Eh
Zero-point correction 0.182611 Eh
Thermal correction to Energy 0.195139 Eh
Thermal correction to Enthalpy 0.196083 Eh
Thermal correction to Gibbs Free Energy 0.143737 Eh
Sum of electronic and zero-point Energies -645.956281 Eh
Sum of electronic and thermal Energies -645.943753 Eh
Sum of electronic and thermal Enthalpies -645.942809 Eh
Sum of electronic and thermal Free Energies -645.995155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9710 0.0000 0.0000 1.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7259 -85.8106 -82.3635 0.0000 0.0000 6.3416

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