GENERAL INFO

Title: 000063746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1
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: -494.942592454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3709 -6.6837 0.2483 8.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5280 -60.2327 -64.7300 11.3440 -0.4812 0.0640

JOB |

Energies

Energy Value Units
SCF Done: -494.942588846 Eh
Zero-point correction 0.171182 Eh
Thermal correction to Energy 0.180164 Eh
Thermal correction to Enthalpy 0.181108 Eh
Thermal correction to Gibbs Free Energy 0.137046 Eh
Sum of electronic and zero-point Energies -494.771407 Eh
Sum of electronic and thermal Energies -494.762425 Eh
Sum of electronic and thermal Enthalpies -494.761481 Eh
Sum of electronic and thermal Free Energies -494.805543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2630 -6.7695 0.2334 8.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2366 -60.7101 -64.7294 12.2709 -0.4792 0.0777

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