GENERAL INFO

Title: /NF-SOL NF-SOL-TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93389
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: -1209.51823635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0199 0.1946 -0.0242 5.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2305 -147.3139 -121.1439 24.9278 -4.5077 2.9366

JOB |

Energies

Energy Value Units
SCF Done: -1209.51823635 Eh
Zero-point correction 0.243867 Eh
Thermal correction to Energy 0.264962 Eh
Thermal correction to Enthalpy 0.265906 Eh
Thermal correction to Gibbs Free Energy 0.188863 Eh
Sum of electronic and zero-point Energies -1209.274370 Eh
Sum of electronic and thermal Energies -1209.253275 Eh
Sum of electronic and thermal Enthalpies -1209.252330 Eh
Sum of electronic and thermal Free Energies -1209.329374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0198 0.1945 -0.0242 5.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2303 -147.3142 -121.1439 24.9280 -4.5075 2.9365

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