GENERAL INFO

Title: nacndmf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92929
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H7N2ONa
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: -503.750005845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.0982 -0.8821 -0.3080 19.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4028 -47.4840 -43.8441 -4.5475 -3.9579 -0.3308

JOB |

Energies

Energy Value Units
SCF Done: -503.750005845 Eh
Zero-point correction 0.110724 Eh
Thermal correction to Energy 0.122436 Eh
Thermal correction to Enthalpy 0.123381 Eh
Thermal correction to Gibbs Free Energy 0.070574 Eh
Sum of electronic and zero-point Energies -503.639282 Eh
Sum of electronic and thermal Energies -503.627570 Eh
Sum of electronic and thermal Enthalpies -503.626625 Eh
Sum of electronic and thermal Free Energies -503.679432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.0982 -0.8821 -0.3080 19.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4028 -47.4840 -43.8441 -4.5475 -3.9579 -0.3308

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