GENERAL INFO

Title: 000252772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O
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: -571.075713106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7094 4.5736 0.0089 4.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3485 -71.8363 -81.3142 -7.9637 -0.0116 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -571.075715182 Eh
Zero-point correction 0.181029 Eh
Thermal correction to Energy 0.191429 Eh
Thermal correction to Enthalpy 0.192373 Eh
Thermal correction to Gibbs Free Energy 0.144577 Eh
Sum of electronic and zero-point Energies -570.894686 Eh
Sum of electronic and thermal Energies -570.884286 Eh
Sum of electronic and thermal Enthalpies -570.883342 Eh
Sum of electronic and thermal Free Energies -570.931138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6859 4.5822 0.0001 4.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9075 -71.9034 -81.3143 7.3667 -0.0007 0.0010

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