GENERAL INFO

Title: 000099389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4
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: -531.489572475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.8202 -0.0003 3.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9825 -71.9338 -75.4686 0.0017 0.9634 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -531.489570003 Eh
Zero-point correction 0.215942 Eh
Thermal correction to Energy 0.229688 Eh
Thermal correction to Enthalpy 0.230632 Eh
Thermal correction to Gibbs Free Energy 0.174270 Eh
Sum of electronic and zero-point Energies -531.273628 Eh
Sum of electronic and thermal Energies -531.259882 Eh
Sum of electronic and thermal Enthalpies -531.258938 Eh
Sum of electronic and thermal Free Energies -531.315300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8202 0.0004 3.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9450 -72.2595 -75.5062 0.0000 0.0165 0.0003

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