GENERAL INFO

Title: sulfentrazone_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365230
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10Cl2F2N4O3S
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: -2388.53752698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 3.2968 4.7345 5.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9733 -169.4910 -153.0173 29.0460 8.0758 -4.2461

JOB |

Energies

Energy Value Units
SCF Done: -2388.53752698 Eh
Zero-point correction 0.219064 Eh
Thermal correction to Energy 0.241341 Eh
Thermal correction to Enthalpy 0.242286 Eh
Thermal correction to Gibbs Free Energy 0.163879 Eh
Sum of electronic and zero-point Energies -2388.318463 Eh
Sum of electronic and thermal Energies -2388.296186 Eh
Sum of electronic and thermal Enthalpies -2388.295241 Eh
Sum of electronic and thermal Free Energies -2388.373648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 3.2968 4.7345 5.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9733 -169.4910 -153.0173 29.0460 8.0758 -4.2461

JOB |

Energies

Energy Value Units
SCF Done: -2388.53752698 Eh

Energy Value Units
HF -2388.537527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 3.2968 4.7345 5.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9733 -169.4910 -153.0173 29.0460 8.0758 -4.2461

JOB |

Energies

Energy Value Units
SCF Done: -2388.53752698 Eh

Energy Value Units
HF -2388.537527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 3.2968 4.7344 5.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9733 -169.4910 -153.0173 29.0460 8.0758 -4.2461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2388.67105661 Eh

Energy Value Units
HF -2388.6710566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8117 3.0062 4.5867 5.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5427 -168.0003 -152.0673 28.6820 7.1059 -3.8353

Report data Creative Commons License
This HTML file Creative Commons License