GENERAL INFO

Title: 000100240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -496.110308689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2898 -2.4242 0.0023 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4447 -67.2642 -66.3266 -6.7814 0.0101 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -496.110300810 Eh
Zero-point correction 0.188659 Eh
Thermal correction to Energy 0.199477 Eh
Thermal correction to Enthalpy 0.200421 Eh
Thermal correction to Gibbs Free Energy 0.151057 Eh
Sum of electronic and zero-point Energies -495.921642 Eh
Sum of electronic and thermal Energies -495.910824 Eh
Sum of electronic and thermal Enthalpies -495.909880 Eh
Sum of electronic and thermal Free Energies -495.959244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 2.4526 -0.0018 2.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5061 -67.9546 -66.3264 -7.0794 0.0033 -0.0065

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