GENERAL INFO

Title: /Isolated molecules Imidazolate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501135
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C3H3N2
Calculation type: Geometry optimization Minimum
Method(s): m06l
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -225.792049190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6590 0.0005 0.0000 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1266 -42.5070 -33.8229 -0.0022 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -225.792049190 Eh
Zero-point correction 0.057817 Eh
Thermal correction to Energy 0.061336 Eh
Thermal correction to Enthalpy 0.062280 Eh
Thermal correction to Gibbs Free Energy 0.031729 Eh
Sum of electronic and zero-point Energies -225.734232 Eh
Sum of electronic and thermal Energies -225.730713 Eh
Sum of electronic and thermal Enthalpies -225.729769 Eh
Sum of electronic and thermal Free Energies -225.760321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6591 0.0005 0.0000 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1266 -42.5069 -33.8229 -0.0022 0.0000 0.0000

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