GENERAL INFO

Title: 000292474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181098
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: -646.254085642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2539 -1.6197 -0.0011 3.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5220 -81.9297 -83.3784 -3.6283 -0.0090 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -646.254128659 Eh
Zero-point correction 0.184356 Eh
Thermal correction to Energy 0.196566 Eh
Thermal correction to Enthalpy 0.197511 Eh
Thermal correction to Gibbs Free Energy 0.146136 Eh
Sum of electronic and zero-point Energies -646.069773 Eh
Sum of electronic and thermal Energies -646.057562 Eh
Sum of electronic and thermal Enthalpies -646.056618 Eh
Sum of electronic and thermal Free Energies -646.107992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1597 -1.7966 0.0022 3.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6713 -81.4934 -83.3792 -4.4230 0.0004 0.0019

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