GENERAL INFO

Title: 000206232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4
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: -531.499447404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7129 -0.7237 -1.0187 3.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1122 -71.4180 -72.9503 0.8691 -4.5655 0.9361

JOB |

Energies

Energy Value Units
SCF Done: -531.499364205 Eh
Zero-point correction 0.220999 Eh
Thermal correction to Energy 0.232468 Eh
Thermal correction to Enthalpy 0.233412 Eh
Thermal correction to Gibbs Free Energy 0.179714 Eh
Sum of electronic and zero-point Energies -531.278365 Eh
Sum of electronic and thermal Energies -531.266896 Eh
Sum of electronic and thermal Enthalpies -531.265952 Eh
Sum of electronic and thermal Free Energies -531.319650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8175 -0.8327 0.2808 3.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0370 -70.7200 -72.8900 0.6869 -3.5292 -0.2123

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