GENERAL INFO

Title: 000220907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N6
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: -640.976841302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6177 -0.0067 0.1498 0.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9330 -69.1867 -85.6783 -0.1613 2.6181 0.9799

JOB |

Energies

Energy Value Units
SCF Done: -640.976874260 Eh
Zero-point correction 0.233925 Eh
Thermal correction to Energy 0.246611 Eh
Thermal correction to Enthalpy 0.247555 Eh
Thermal correction to Gibbs Free Energy 0.195194 Eh
Sum of electronic and zero-point Energies -640.742949 Eh
Sum of electronic and thermal Energies -640.730263 Eh
Sum of electronic and thermal Enthalpies -640.729319 Eh
Sum of electronic and thermal Free Energies -640.781680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6119 0.0019 -0.1714 0.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8702 -69.1282 -85.8903 0.0115 2.0889 -0.0613

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