GENERAL INFO

Title: 000223700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N6
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: -639.734107993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8827 -0.7123 -0.0002 2.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4828 -62.9781 -85.4963 4.3084 0.0011 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -639.734090083 Eh
Zero-point correction 0.207611 Eh
Thermal correction to Energy 0.220931 Eh
Thermal correction to Enthalpy 0.221875 Eh
Thermal correction to Gibbs Free Energy 0.167436 Eh
Sum of electronic and zero-point Energies -639.526479 Eh
Sum of electronic and thermal Energies -639.513159 Eh
Sum of electronic and thermal Enthalpies -639.512215 Eh
Sum of electronic and thermal Free Energies -639.566654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9236 0.5215 0.0002 2.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3131 -63.6067 -85.4958 -5.3340 -0.0007 -0.0051

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