GENERAL INFO

Title: 000269734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174244
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: -571.048694310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2139 -2.0868 0.3534 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4690 -78.2325 -78.3963 0.5740 0.8542 0.2117

JOB |

Energies

Energy Value Units
SCF Done: -571.048675356 Eh
Zero-point correction 0.181031 Eh
Thermal correction to Energy 0.191804 Eh
Thermal correction to Enthalpy 0.192748 Eh
Thermal correction to Gibbs Free Energy 0.143850 Eh
Sum of electronic and zero-point Energies -570.867645 Eh
Sum of electronic and thermal Energies -570.856871 Eh
Sum of electronic and thermal Enthalpies -570.855927 Eh
Sum of electronic and thermal Free Energies -570.904825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2500 2.0404 0.3932 3.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9513 -78.1655 -78.3924 0.6282 -1.0382 -0.2683

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