GENERAL INFO

Title: 000243414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4
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: -565.960884256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 -3.3508 -0.1221 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9338 -81.0295 -74.8605 -10.2815 -0.8207 -0.4838

JOB |

Energies

Energy Value Units
SCF Done: -565.960890143 Eh
Zero-point correction 0.157182 Eh
Thermal correction to Energy 0.167931 Eh
Thermal correction to Enthalpy 0.168875 Eh
Thermal correction to Gibbs Free Energy 0.119099 Eh
Sum of electronic and zero-point Energies -565.803708 Eh
Sum of electronic and thermal Energies -565.792959 Eh
Sum of electronic and thermal Enthalpies -565.792015 Eh
Sum of electronic and thermal Free Energies -565.841791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8770 -3.3124 -0.0768 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5419 -81.4307 -74.8543 -10.4483 -0.7570 -0.4473

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