GENERAL INFO

Title: 000081575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3
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: -476.231715756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0337 1.8663 -2.0231 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7366 -62.5095 -66.0559 -1.1063 4.1779 -0.9928

JOB |

Energies

Energy Value Units
SCF Done: -476.231694447 Eh
Zero-point correction 0.203356 Eh
Thermal correction to Energy 0.214780 Eh
Thermal correction to Enthalpy 0.215725 Eh
Thermal correction to Gibbs Free Energy 0.164626 Eh
Sum of electronic and zero-point Energies -476.028339 Eh
Sum of electronic and thermal Energies -476.016914 Eh
Sum of electronic and thermal Enthalpies -476.015970 Eh
Sum of electronic and thermal Free Energies -476.067068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9278 -2.8494 0.2981 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1230 -62.8608 -65.7997 1.9398 -2.9592 1.5911

Report data Creative Commons License
This HTML file Creative Commons License