GENERAL INFO

Title: 000263642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
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: -494.928757541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 0.3708 -0.1324 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6967 -79.6442 -64.6702 6.6053 -0.5853 -0.1071

JOB |

Energies

Energy Value Units
SCF Done: -494.928723558 Eh
Zero-point correction 0.167810 Eh
Thermal correction to Energy 0.178482 Eh
Thermal correction to Enthalpy 0.179427 Eh
Thermal correction to Gibbs Free Energy 0.131211 Eh
Sum of electronic and zero-point Energies -494.760914 Eh
Sum of electronic and thermal Energies -494.750241 Eh
Sum of electronic and thermal Enthalpies -494.749297 Eh
Sum of electronic and thermal Free Energies -494.797513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5704 -0.4657 0.1766 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1680 -80.3852 -64.7384 -5.1573 0.1464 -0.2444

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