GENERAL INFO

Title: 000226273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146802
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: -571.050165096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8893 0.1603 -0.0059 0.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1291 -70.8062 -81.2945 -8.8355 0.3567 -0.0658

JOB |

Energies

Energy Value Units
SCF Done: -571.050164461 Eh
Zero-point correction 0.180773 Eh
Thermal correction to Energy 0.191859 Eh
Thermal correction to Enthalpy 0.192804 Eh
Thermal correction to Gibbs Free Energy 0.144335 Eh
Sum of electronic and zero-point Energies -570.869392 Eh
Sum of electronic and thermal Energies -570.858305 Eh
Sum of electronic and thermal Enthalpies -570.857361 Eh
Sum of electronic and thermal Free Energies -570.905830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8895 0.1591 0.0028 0.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0057 -70.8222 -81.2981 -8.8323 0.0011 -0.0018

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