GENERAL INFO

Title: 000272919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N7
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: -575.971786348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0675 2.9916 -0.0190 5.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1238 -72.5917 -66.4060 -9.8206 -0.3867 -0.0624

JOB |

Energies

Energy Value Units
SCF Done: -575.971792462 Eh
Zero-point correction 0.116407 Eh
Thermal correction to Energy 0.125249 Eh
Thermal correction to Enthalpy 0.126193 Eh
Thermal correction to Gibbs Free Energy 0.082021 Eh
Sum of electronic and zero-point Energies -575.855385 Eh
Sum of electronic and thermal Energies -575.846544 Eh
Sum of electronic and thermal Enthalpies -575.845600 Eh
Sum of electronic and thermal Free Energies -575.889772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3222 -2.6098 -0.0035 5.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8200 -71.4526 -66.4216 -10.2386 -0.0139 -0.0043

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