GENERAL INFO

Title: Ethiprole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352452
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: -2413.51881625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1568 -5.2954 4.1805 8.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7801 -155.7681 -182.8701 26.0660 -6.6869 -0.1111

JOB |

Energies

Energy Value Units
SCF Done: -2413.51881625 Eh
Zero-point correction 0.211374 Eh
Thermal correction to Energy 0.234787 Eh
Thermal correction to Enthalpy 0.235732 Eh
Thermal correction to Gibbs Free Energy 0.155049 Eh
Sum of electronic and zero-point Energies -2413.307442 Eh
Sum of electronic and thermal Energies -2413.284029 Eh
Sum of electronic and thermal Enthalpies -2413.283085 Eh
Sum of electronic and thermal Free Energies -2413.363767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1568 -5.2954 4.1805 8.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7801 -155.7681 -182.8701 26.0660 -6.6869 -0.1111

JOB |

Energies

Energy Value Units
SCF Done: -2413.51881625 Eh

Energy Value Units
HF -2413.5188162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1568 -5.2954 4.1805 8.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7801 -155.7681 -182.8701 26.0660 -6.6869 -0.1111

JOB |

Energies

Energy Value Units
SCF Done: -2413.51881625 Eh

Energy Value Units
HF -2413.5188162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1568 -5.2954 4.1805 8.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7801 -155.7681 -182.8701 26.0660 -6.6869 -0.1111

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2413.62564559 Eh

Energy Value Units
HF -2413.6256456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3549 -5.1727 4.4661 8.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3740 -155.0342 -181.1072 25.5033 -7.9720 0.2959

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