GENERAL INFO

Title: 000222239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N6
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: -678.966111570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9562 -3.5791 0.0017 3.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7899 -81.4235 -91.7353 -10.8080 0.0274 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -678.966114034 Eh
Zero-point correction 0.234876 Eh
Thermal correction to Energy 0.248711 Eh
Thermal correction to Enthalpy 0.249655 Eh
Thermal correction to Gibbs Free Energy 0.193101 Eh
Sum of electronic and zero-point Energies -678.731238 Eh
Sum of electronic and thermal Energies -678.717403 Eh
Sum of electronic and thermal Enthalpies -678.716459 Eh
Sum of electronic and thermal Free Energies -678.773013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8667 3.6020 -0.0027 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3308 -82.5435 -91.7356 10.9350 -0.0258 0.0133

Report data Creative Commons License
This HTML file Creative Commons License