GENERAL INFO

Title: 000275495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173721
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: -646.211861034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8194 4.6151 -0.0085 4.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7321 -83.6416 -83.3681 13.9767 -0.0256 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -646.211862430 Eh
Zero-point correction 0.183184 Eh
Thermal correction to Energy 0.195115 Eh
Thermal correction to Enthalpy 0.196059 Eh
Thermal correction to Gibbs Free Energy 0.144521 Eh
Sum of electronic and zero-point Energies -646.028678 Eh
Sum of electronic and thermal Energies -646.016748 Eh
Sum of electronic and thermal Enthalpies -646.015803 Eh
Sum of electronic and thermal Free Energies -646.067341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8854 4.6030 0.0007 4.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4181 -83.8928 -83.3681 13.4050 -0.0009 -0.0007

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