GENERAL INFO

Title: 000106441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84471
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: -496.105637487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3688 2.4443 0.0001 2.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4115 -67.4687 -66.8888 5.6391 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -496.105623580 Eh
Zero-point correction 0.188992 Eh
Thermal correction to Energy 0.200397 Eh
Thermal correction to Enthalpy 0.201341 Eh
Thermal correction to Gibbs Free Energy 0.151670 Eh
Sum of electronic and zero-point Energies -495.916631 Eh
Sum of electronic and thermal Energies -495.905227 Eh
Sum of electronic and thermal Enthalpies -495.904283 Eh
Sum of electronic and thermal Free Energies -495.953954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2893 -2.4869 -0.0001 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2096 -68.4087 -66.8885 -5.7659 -0.0003 0.0001

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