GENERAL INFO

Title: 000236274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136524
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: -646.171727919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4183 0.0000 0.0000 0.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7025 -67.1344 -83.4348 0.0002 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -646.171727925 Eh
Zero-point correction 0.183612 Eh
Thermal correction to Energy 0.195839 Eh
Thermal correction to Enthalpy 0.196783 Eh
Thermal correction to Gibbs Free Energy 0.145340 Eh
Sum of electronic and zero-point Energies -645.988116 Eh
Sum of electronic and thermal Energies -645.975889 Eh
Sum of electronic and thermal Enthalpies -645.974945 Eh
Sum of electronic and thermal Free Energies -646.026388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4183 0.0000 0.0000 0.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6177 -67.1344 -83.4348 0.0000 0.0002 0.0002

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