GENERAL INFO

Title: 000277166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174141
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: -571.026423413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6531 0.8282 -0.9532 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8426 -75.3926 -72.8492 1.6063 3.3797 -2.3093

JOB |

Energies

Energy Value Units
SCF Done: -571.026425866 Eh
Zero-point correction 0.181001 Eh
Thermal correction to Energy 0.191731 Eh
Thermal correction to Enthalpy 0.192675 Eh
Thermal correction to Gibbs Free Energy 0.144217 Eh
Sum of electronic and zero-point Energies -570.845425 Eh
Sum of electronic and thermal Energies -570.834695 Eh
Sum of electronic and thermal Enthalpies -570.833751 Eh
Sum of electronic and thermal Free Energies -570.882208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6482 -1.2492 -0.2448 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5710 -71.4469 -77.0778 1.8301 -3.0010 -0.4460

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