GENERAL INFO

Title: nacn_2cat_dmf2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92939
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C7H14N3O2Na2
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: 1 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: -914.551990814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 2.1636 -0.1173 2.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
121.9310 -70.3416 -80.6583 1.3104 -0.0406 0.2639

JOB |

Energies

Energy Value Units
SCF Done: -914.551990814 Eh
Zero-point correction 0.216320 Eh
Thermal correction to Energy 0.238068 Eh
Thermal correction to Enthalpy 0.239012 Eh
Thermal correction to Gibbs Free Energy 0.157822 Eh
Sum of electronic and zero-point Energies -914.335671 Eh
Sum of electronic and thermal Energies -914.313923 Eh
Sum of electronic and thermal Enthalpies -914.312979 Eh
Sum of electronic and thermal Free Energies -914.394169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 2.1636 -0.1173 2.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
121.9309 -70.3416 -80.6583 1.3104 -0.0406 0.2639

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