GENERAL INFO

Title: 000163499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100981
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: -496.109721684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9956 1.4268 -0.0006 2.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9849 -67.7569 -67.5273 7.8601 -0.0038 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -496.109723588 Eh
Zero-point correction 0.188027 Eh
Thermal correction to Energy 0.199280 Eh
Thermal correction to Enthalpy 0.200225 Eh
Thermal correction to Gibbs Free Energy 0.151407 Eh
Sum of electronic and zero-point Energies -495.921697 Eh
Sum of electronic and thermal Energies -495.910443 Eh
Sum of electronic and thermal Enthalpies -495.909499 Eh
Sum of electronic and thermal Free Energies -495.958317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0067 1.4112 0.0001 2.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4916 -67.9266 -67.5273 7.8719 -0.0002 0.0000

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