GENERAL INFO

Title: 000219785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N6
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: -561.186301555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3999 -0.6640 0.0482 0.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0546 -70.6413 -69.8398 3.2142 -0.1994 0.1736

JOB |

Energies

Energy Value Units
SCF Done: -561.186316418 Eh
Zero-point correction 0.152686 Eh
Thermal correction to Energy 0.163337 Eh
Thermal correction to Enthalpy 0.164281 Eh
Thermal correction to Gibbs Free Energy 0.116288 Eh
Sum of electronic and zero-point Energies -561.033631 Eh
Sum of electronic and thermal Energies -561.022979 Eh
Sum of electronic and thermal Enthalpies -561.022035 Eh
Sum of electronic and thermal Free Energies -561.070028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 -0.6399 0.0011 0.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7254 -71.1775 -69.8173 2.7693 -0.0606 -0.0071

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