GENERAL INFO

Title: Ethiprole_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352451
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2F3N4OS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2413.51728228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5396 -6.5239 -2.8930 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0838 -159.4624 -180.9304 -26.5220 -0.9293 -8.6816

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Energies

Energy Value Units
SCF Done: -2413.51728228 Eh
Zero-point correction 0.211307 Eh
Thermal correction to Energy 0.234793 Eh
Thermal correction to Enthalpy 0.235737 Eh
Thermal correction to Gibbs Free Energy 0.154712 Eh
Sum of electronic and zero-point Energies -2413.305975 Eh
Sum of electronic and thermal Energies -2413.282489 Eh
Sum of electronic and thermal Enthalpies -2413.281545 Eh
Sum of electronic and thermal Free Energies -2413.362570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5396 -6.5239 -2.8930 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0838 -159.4624 -180.9304 -26.5221 -0.9293 -8.6816

JOB |

Energies

Energy Value Units
SCF Done: -2413.51728228 Eh

Energy Value Units
HF -2413.5172823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5396 -6.5239 -2.8930 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0838 -159.4624 -180.9304 -26.5221 -0.9293 -8.6816

JOB |

Energies

Energy Value Units
SCF Done: -2413.51728228 Eh

Energy Value Units
HF -2413.5172823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5396 -6.5239 -2.8930 8.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0838 -159.4624 -180.9304 -26.5221 -0.9293 -8.6816

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2413.62427415 Eh

Energy Value Units
HF -2413.6242742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7389 -6.5083 -3.2282 8.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6613 -158.8872 -179.1101 -26.4714 -2.3971 -8.7755

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