GENERAL INFO

Title: 000063343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -527.943223426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 -2.9800 0.1544 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0289 -69.3226 -71.7161 4.5623 0.0124 -0.1665

JOB |

Energies

Energy Value Units
SCF Done: -527.943234442 Eh
Zero-point correction 0.154097 Eh
Thermal correction to Energy 0.163908 Eh
Thermal correction to Enthalpy 0.164852 Eh
Thermal correction to Gibbs Free Energy 0.118752 Eh
Sum of electronic and zero-point Energies -527.789137 Eh
Sum of electronic and thermal Energies -527.779326 Eh
Sum of electronic and thermal Enthalpies -527.778382 Eh
Sum of electronic and thermal Free Energies -527.824482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4743 -3.0234 0.0133 3.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5612 -69.4307 -71.7335 5.3058 0.0797 -0.0455

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