GENERAL INFO

Title: Ethiprole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352454
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

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Energies

Energy Value Units
SCF Done: -2413.51852745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2209 -4.8693 -2.3073 6.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1331 -159.7990 -180.3885 -22.0138 0.9109 -11.6358

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Energies

Energy Value Units
SCF Done: -2413.51852745 Eh
Zero-point correction 0.211397 Eh
Thermal correction to Energy 0.234723 Eh
Thermal correction to Enthalpy 0.235668 Eh
Thermal correction to Gibbs Free Energy 0.155441 Eh
Sum of electronic and zero-point Energies -2413.307130 Eh
Sum of electronic and thermal Energies -2413.283804 Eh
Sum of electronic and thermal Enthalpies -2413.282860 Eh
Sum of electronic and thermal Free Energies -2413.363086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2209 -4.8693 -2.3073 6.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1331 -159.7990 -180.3885 -22.0138 0.9109 -11.6358

JOB |

Energies

Energy Value Units
SCF Done: -2413.51852745 Eh

Energy Value Units
HF -2413.5185274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2209 -4.8693 -2.3073 6.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1331 -159.7990 -180.3885 -22.0138 0.9109 -11.6358

JOB |

Energies

Energy Value Units
SCF Done: -2413.51852745 Eh

Energy Value Units
HF -2413.5185274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2209 -4.8693 -2.3073 6.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1331 -159.7990 -180.3885 -22.0138 0.9109 -11.6358

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2413.62521032 Eh

Energy Value Units
HF -2413.6252103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4138 -4.9531 -2.6119 7.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7337 -159.2091 -178.5194 -22.3465 -0.4676 -11.4217

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