GENERAL INFO

Title: /NF-SOL NF-SOL-TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93386
Program: Gaussian 16 ES64L-G16RevB.01
Author: Tolbatov, Iogann
Formula: C10H12N4O8
Calculation type: Geometry optimization TS
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: -1209.51169835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 -2.1563 -5.9303 7.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3919 -116.1089 -176.7458 -0.1748 2.1602 -9.2489

JOB |

Energies

Energy Value Units
SCF Done: -1209.51169835 Eh
Zero-point correction 0.242313 Eh
Thermal correction to Energy 0.263071 Eh
Thermal correction to Enthalpy 0.264015 Eh
Thermal correction to Gibbs Free Energy 0.188573 Eh
Sum of electronic and zero-point Energies -1209.269386 Eh
Sum of electronic and thermal Energies -1209.248628 Eh
Sum of electronic and thermal Enthalpies -1209.247684 Eh
Sum of electronic and thermal Free Energies -1209.323125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 -2.1563 -5.9303 7.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3919 -116.1087 -176.7460 -0.1750 2.1603 -9.2486

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