GENERAL INFO

Title: Ethiprole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352453
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: -2413.51881590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1544 5.2907 -4.1818 8.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7591 -155.7674 -182.8770 -26.0574 6.7022 -0.1230

JOB |

Energies

Energy Value Units
SCF Done: -2413.51881590 Eh
Zero-point correction 0.211375 Eh
Thermal correction to Energy 0.234790 Eh
Thermal correction to Enthalpy 0.235734 Eh
Thermal correction to Gibbs Free Energy 0.155022 Eh
Sum of electronic and zero-point Energies -2413.307441 Eh
Sum of electronic and thermal Energies -2413.284026 Eh
Sum of electronic and thermal Enthalpies -2413.283082 Eh
Sum of electronic and thermal Free Energies -2413.363794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1544 5.2907 -4.1818 8.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7591 -155.7674 -182.8770 -26.0574 6.7022 -0.1230

JOB |

Energies

Energy Value Units
SCF Done: -2413.51881590 Eh

Energy Value Units
HF -2413.5188159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1544 5.2907 -4.1818 8.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7591 -155.7674 -182.8770 -26.0574 6.7022 -0.1230

JOB |

Energies

Energy Value Units
SCF Done: -2413.51881590 Eh

Energy Value Units
HF -2413.5188159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1544 5.2907 -4.1818 8.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7591 -155.7674 -182.8770 -26.0574 6.7022 -0.1230

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2413.62564687 Eh

Energy Value Units
HF -2413.6256469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3525 5.1681 -4.4673 8.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3534 -155.0329 -181.1144 -25.4942 7.9868 0.2843

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