GENERAL INFO

Title: 000019471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -419.985011553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0572 1.5528 -1.3017 2.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7093 -57.1722 -55.8071 0.4092 0.7138 2.7166

JOB |

Energies

Energy Value Units
SCF Done: -419.985010281 Eh
Zero-point correction 0.177465 Eh
Thermal correction to Energy 0.186995 Eh
Thermal correction to Enthalpy 0.187939 Eh
Thermal correction to Gibbs Free Energy 0.142518 Eh
Sum of electronic and zero-point Energies -419.807546 Eh
Sum of electronic and thermal Energies -419.798015 Eh
Sum of electronic and thermal Enthalpies -419.797071 Eh
Sum of electronic and thermal Free Energies -419.842492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0618 -1.4447 -1.4173 2.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8810 -56.8105 -56.3736 0.2478 -0.8339 -2.8771

Report data Creative Commons License
This HTML file Creative Commons License