GENERAL INFO

Title: 000241488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4
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: -527.991421099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5726 0.0000 0.0000 3.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3443 -66.1012 -74.2040 -0.0001 -0.0001 -1.5917

JOB |

Energies

Energy Value Units
SCF Done: -527.991422781 Eh
Zero-point correction 0.154426 Eh
Thermal correction to Energy 0.163894 Eh
Thermal correction to Enthalpy 0.164838 Eh
Thermal correction to Gibbs Free Energy 0.120241 Eh
Sum of electronic and zero-point Energies -527.836997 Eh
Sum of electronic and thermal Energies -527.827529 Eh
Sum of electronic and thermal Enthalpies -527.826585 Eh
Sum of electronic and thermal Free Energies -527.871182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5725 0.0000 0.0000 3.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1298 -66.2065 -74.0989 0.0000 0.0002 -1.8367

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