GENERAL INFO

Title: nacnform4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92928
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C5H12N5O4Na
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -934.895545800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2774 16.2380 -10.0276 19.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7646 -94.5195 -92.1735 1.7446 -2.9658 15.8881

JOB |

Energies

Energy Value Units
SCF Done: -934.895545800 Eh
Zero-point correction 0.197190 Eh
Thermal correction to Energy 0.220808 Eh
Thermal correction to Enthalpy 0.221752 Eh
Thermal correction to Gibbs Free Energy 0.139508 Eh
Sum of electronic and zero-point Energies -934.698356 Eh
Sum of electronic and thermal Energies -934.674738 Eh
Sum of electronic and thermal Enthalpies -934.673794 Eh
Sum of electronic and thermal Free Energies -934.756038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2774 16.2380 -10.0276 19.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7646 -94.5195 -92.1735 1.7446 -2.9658 15.8881

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