GENERAL INFO

Title: /TAD-BCB 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331007
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C8H5N3O2
Calculation type: Geometry optimization Minimum
Method(s): thf nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -621.839056133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0785 2.0433 2.2624 4.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0739 -83.9970 -71.0809 8.4480 -0.8107 0.8195

JOB |

Energies

Energy Value Units
SCF Done: -621.839056133 Eh
Zero-point correction 0.127277 Eh
Thermal correction to Energy 0.136804 Eh
Thermal correction to Enthalpy 0.137748 Eh
Thermal correction to Gibbs Free Energy 0.091251 Eh
Sum of electronic and zero-point Energies -621.711779 Eh
Sum of electronic and thermal Energies -621.702252 Eh
Sum of electronic and thermal Enthalpies -621.701308 Eh
Sum of electronic and thermal Free Energies -621.747805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0785 2.0433 2.2624 4.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0739 -83.9970 -71.0809 8.4480 -0.8107 0.8195

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