GENERAL INFO

Title: 000095204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61163
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: -527.906955813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6400 3.7516 0.8347 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0419 -64.6296 -70.9711 7.8878 1.3083 -3.7041

JOB |

Energies

Energy Value Units
SCF Done: -527.906959022 Eh
Zero-point correction 0.151245 Eh
Thermal correction to Energy 0.160903 Eh
Thermal correction to Enthalpy 0.161847 Eh
Thermal correction to Gibbs Free Energy 0.115608 Eh
Sum of electronic and zero-point Energies -527.755714 Eh
Sum of electronic and thermal Energies -527.746056 Eh
Sum of electronic and thermal Enthalpies -527.745112 Eh
Sum of electronic and thermal Free Energies -527.791351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4755 3.9631 0.9451 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4618 -65.6483 -71.0814 8.7125 1.3638 -3.8763

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