GENERAL INFO

Title: SM1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88086
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H4N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -376.600808355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6805 -2.7724 -0.0021 8.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9380 -39.6234 -38.6926 4.2651 -0.0032 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -376.600808355 Eh
Zero-point correction 0.078835 Eh
Thermal correction to Energy 0.084803 Eh
Thermal correction to Enthalpy 0.085747 Eh
Thermal correction to Gibbs Free Energy 0.048904 Eh
Sum of electronic and zero-point Energies -376.521973 Eh
Sum of electronic and thermal Energies -376.516005 Eh
Sum of electronic and thermal Enthalpies -376.515061 Eh
Sum of electronic and thermal Free Energies -376.551905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6805 -2.7724 -0.0021 8.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9380 -39.6234 -38.6926 4.2651 -0.0032 -0.0012

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