GENERAL INFO

Title: /NF-SOL NF-SOL-R2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93394
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C5H3NO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -548.076160296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6912 7.0909 0.0002 7.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0342 -55.2723 -53.9415 -7.2767 -0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -548.076160296 Eh
Zero-point correction 0.081761 Eh
Thermal correction to Energy 0.089780 Eh
Thermal correction to Enthalpy 0.090724 Eh
Thermal correction to Gibbs Free Energy 0.047950 Eh
Sum of electronic and zero-point Energies -547.994399 Eh
Sum of electronic and thermal Energies -547.986380 Eh
Sum of electronic and thermal Enthalpies -547.985436 Eh
Sum of electronic and thermal Free Energies -548.028210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6912 7.0909 0.0002 7.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0342 -55.2723 -53.9415 -7.2767 -0.0002 -0.0000

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