GENERAL INFO

Title: mln_rad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93351
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H3N2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -263.669902544 Eh

Spin

S^2

S**2 before annihilation = 0.7708

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0897 4.6690 0.0004 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2058 -32.8121 -32.8231 -0.4614 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -263.669902544 Eh
Zero-point correction 0.059666 Eh
Thermal correction to Energy 0.066076 Eh
Thermal correction to Enthalpy 0.067020 Eh
Thermal correction to Gibbs Free Energy 0.028447 Eh
Sum of electronic and zero-point Energies -263.610237 Eh
Sum of electronic and thermal Energies -263.603826 Eh
Sum of electronic and thermal Enthalpies -263.602882 Eh
Sum of electronic and thermal Free Energies -263.641455 Eh

Spin

S^2

S**2 before annihilation = 0.7708

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0897 4.6690 0.0004 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2058 -32.8121 -32.8231 -0.4614 0.0000 0.0011

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