GENERAL INFO

Title: prothioconazole_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431960
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -2100.90488304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 -10.5235 -5.4016 11.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7119 -157.6955 -142.3611 24.7721 24.8063 -4.5731

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Energies

Energy Value Units
SCF Done: -2100.90488304 Eh
Zero-point correction 0.275599 Eh
Thermal correction to Energy 0.294777 Eh
Thermal correction to Enthalpy 0.295721 Eh
Thermal correction to Gibbs Free Energy 0.227378 Eh
Sum of electronic and zero-point Energies -2100.629284 Eh
Sum of electronic and thermal Energies -2100.610106 Eh
Sum of electronic and thermal Enthalpies -2100.609162 Eh
Sum of electronic and thermal Free Energies -2100.677505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 -10.5235 -5.4016 11.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7119 -157.6955 -142.3611 24.7721 24.8063 -4.5731

JOB |

Energies

Energy Value Units
SCF Done: -2100.90488304 Eh

Energy Value Units
HF -2100.904883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 -10.5235 -5.4016 11.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7119 -157.6955 -142.3611 24.7721 24.8063 -4.5731

JOB |

Energies

Energy Value Units
SCF Done: -2100.90488304 Eh

Energy Value Units
HF -2100.904883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 -10.5235 -5.4016 11.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7119 -157.6955 -142.3611 24.7721 24.8063 -4.5731

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2100.97236328 Eh

Energy Value Units
HF -2100.9723633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 -10.4164 -5.3053 11.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2542 -157.2981 -141.9210 24.4156 24.4122 -4.4463

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