GENERAL INFO

Title: 000258532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160946
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: -646.224546630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6126 3.8466 2.7635 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9084 -68.4715 -81.2357 3.8019 7.7220 1.8666

JOB |

Energies

Energy Value Units
SCF Done: -646.224537336 Eh
Zero-point correction 0.185444 Eh
Thermal correction to Energy 0.197726 Eh
Thermal correction to Enthalpy 0.198671 Eh
Thermal correction to Gibbs Free Energy 0.145846 Eh
Sum of electronic and zero-point Energies -646.039093 Eh
Sum of electronic and thermal Energies -646.026811 Eh
Sum of electronic and thermal Enthalpies -646.025867 Eh
Sum of electronic and thermal Free Energies -646.078691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9955 4.2197 1.8012 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8434 -66.5494 -79.3210 3.0807 3.0779 1.3801

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