GENERAL INFO

Title: Ethiprole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352455
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: -2413.51852744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2244 -4.8764 -2.3076 6.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1467 -159.7952 -180.3923 -22.0291 0.9115 -11.6230

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Energies

Energy Value Units
SCF Done: -2413.51852744 Eh
Zero-point correction 0.211392 Eh
Thermal correction to Energy 0.234722 Eh
Thermal correction to Enthalpy 0.235666 Eh
Thermal correction to Gibbs Free Energy 0.155417 Eh
Sum of electronic and zero-point Energies -2413.307135 Eh
Sum of electronic and thermal Energies -2413.283806 Eh
Sum of electronic and thermal Enthalpies -2413.282862 Eh
Sum of electronic and thermal Free Energies -2413.363111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2244 -4.8764 -2.3076 6.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1467 -159.7952 -180.3923 -22.0291 0.9115 -11.6230

JOB |

Energies

Energy Value Units
SCF Done: -2413.51852744 Eh

Energy Value Units
HF -2413.5185274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2244 -4.8764 -2.3076 6.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1467 -159.7952 -180.3923 -22.0291 0.9115 -11.6230

JOB |

Energies

Energy Value Units
SCF Done: -2413.51852744 Eh

Energy Value Units
HF -2413.5185274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2244 -4.8764 -2.3076 6.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1467 -159.7952 -180.3923 -22.0291 0.9115 -11.6230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2413.62521114 Eh

Energy Value Units
HF -2413.6252111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4173 -4.9600 -2.6123 7.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7478 -159.2056 -178.5229 -22.3611 -0.4676 -11.4096

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