GENERAL INFO

Title: 000289748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192342
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: -571.044705443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9218 0.7262 0.6500 3.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7857 -77.1233 -75.7472 25.4076 12.8216 2.6369

JOB |

Energies

Energy Value Units
SCF Done: -571.044763507 Eh
Zero-point correction 0.178047 Eh
Thermal correction to Energy 0.189774 Eh
Thermal correction to Enthalpy 0.190718 Eh
Thermal correction to Gibbs Free Energy 0.138726 Eh
Sum of electronic and zero-point Energies -570.866716 Eh
Sum of electronic and thermal Energies -570.854989 Eh
Sum of electronic and thermal Enthalpies -570.854045 Eh
Sum of electronic and thermal Free Energies -570.906038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8628 -1.1362 0.0064 3.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1806 -71.1793 -78.1923 -27.0737 0.0288 0.0053

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