GENERAL INFO

Title: prothioconazole_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214124
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H15Cl2N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2100.90421319 Eh

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Energies

Energy Value Units
SCF Done: -2100.90421319 Eh
Zero-point correction 0.275271 Eh
Thermal correction to Energy 0.294577 Eh
Thermal correction to Enthalpy 0.295522 Eh
Thermal correction to Gibbs Free Energy 0.226523 Eh
Sum of electronic and zero-point Energies -2100.628942 Eh
Sum of electronic and thermal Energies -2100.609636 Eh
Sum of electronic and thermal Enthalpies -2100.608692 Eh
Sum of electronic and thermal Free Energies -2100.677690 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -2100.90421319 Eh

Energy Value Units
HF -2100.9042132 Eh

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Energies

Energy Value Units
SCF Done: -2100.90421319 Eh

Energy Value Units
HF -2100.9042132 Eh

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2100.97181416 Eh

Energy Value Units
HF -2100.9718142 Eh

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