GENERAL INFO

Title: 000289030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4
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: -529.156314281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7622 -4.4206 -0.0001 4.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8648 -81.1227 -71.0028 5.4783 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -529.156341483 Eh
Zero-point correction 0.173367 Eh
Thermal correction to Energy 0.184539 Eh
Thermal correction to Enthalpy 0.185484 Eh
Thermal correction to Gibbs Free Energy 0.134858 Eh
Sum of electronic and zero-point Energies -528.982974 Eh
Sum of electronic and thermal Energies -528.971802 Eh
Sum of electronic and thermal Enthalpies -528.970858 Eh
Sum of electronic and thermal Free Energies -529.021484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9125 4.3920 0.0001 4.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4525 -82.0336 -71.0029 -4.5209 -0.0005 -0.0001

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