GENERAL INFO

Title: sulfentrazone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365229
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: -2388.53752680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 3.3011 4.7309 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9219 -169.5137 -153.0235 -29.0215 -8.0424 -4.2486

JOB |

Energies

Energy Value Units
SCF Done: -2388.53752680 Eh
Zero-point correction 0.219062 Eh
Thermal correction to Energy 0.241339 Eh
Thermal correction to Enthalpy 0.242283 Eh
Thermal correction to Gibbs Free Energy 0.163850 Eh
Sum of electronic and zero-point Energies -2388.318465 Eh
Sum of electronic and thermal Energies -2388.296187 Eh
Sum of electronic and thermal Enthalpies -2388.295243 Eh
Sum of electronic and thermal Free Energies -2388.373677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 3.3011 4.7309 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9219 -169.5137 -153.0235 -29.0215 -8.0424 -4.2486

JOB |

Energies

Energy Value Units
SCF Done: -2388.53752680 Eh

Energy Value Units
HF -2388.5375268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 3.3011 4.7309 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9219 -169.5137 -153.0235 -29.0215 -8.0424 -4.2486

JOB |

Energies

Energy Value Units
SCF Done: -2388.53752680 Eh

Energy Value Units
HF -2388.5375268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 3.3011 4.7309 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9219 -169.5137 -153.0235 -29.0215 -8.0424 -4.2486

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2388.67105821 Eh

Energy Value Units
HF -2388.6710582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8157 3.0104 4.5832 5.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4938 -168.0229 -152.0731 -28.6586 -7.0734 -3.8376

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