GENERAL INFO

Title: tolylfluanid_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400488
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H13Cl2FN2O2S2
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: -2465.72268930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7440 -3.0039 5.5848 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4850 -148.9722 -134.9867 0.0065 3.2204 14.2002

JOB |

Energies

Energy Value Units
SCF Done: -2465.72268930 Eh
Zero-point correction 0.228105 Eh
Thermal correction to Energy 0.248918 Eh
Thermal correction to Enthalpy 0.249862 Eh
Thermal correction to Gibbs Free Energy 0.177085 Eh
Sum of electronic and zero-point Energies -2465.494584 Eh
Sum of electronic and thermal Energies -2465.473771 Eh
Sum of electronic and thermal Enthalpies -2465.472827 Eh
Sum of electronic and thermal Free Energies -2465.545604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7440 -3.0039 5.5848 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4850 -148.9722 -134.9867 0.0065 3.2204 14.2002

JOB |

Energies

Energy Value Units
SCF Done: -2465.72268930 Eh

Energy Value Units
HF -2465.7226893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7440 -3.0039 5.5848 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4850 -148.9722 -134.9867 0.0065 3.2204 14.2002

JOB |

Energies

Energy Value Units
SCF Done: -2465.72268930 Eh

Energy Value Units
HF -2465.7226893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7440 -3.0039 5.5848 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4850 -148.9722 -134.9867 0.0065 3.2204 14.2002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.84617103 Eh

Energy Value Units
HF -2465.846171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6352 -2.8249 5.5099 9.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0927 -147.5251 -134.3302 0.0234 2.9124 13.7015

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