GENERAL INFO

Title: mln_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93354
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H3N2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -263.822641895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3983 5.2692 -0.0389 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1932 -41.6309 -37.2866 -1.9683 2.6818 0.1638

JOB |

Energies

Energy Value Units
SCF Done: -263.822641895 Eh
Zero-point correction 0.059884 Eh
Thermal correction to Energy 0.066253 Eh
Thermal correction to Enthalpy 0.067197 Eh
Thermal correction to Gibbs Free Energy 0.028887 Eh
Sum of electronic and zero-point Energies -263.762758 Eh
Sum of electronic and thermal Energies -263.756389 Eh
Sum of electronic and thermal Enthalpies -263.755445 Eh
Sum of electronic and thermal Free Energies -263.793755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3983 5.2692 -0.0389 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1932 -41.6309 -37.2866 -1.9683 2.6818 0.1638

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