GENERAL INFO

Title: tolylfluanid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400489
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: -2465.72329174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2976 -1.6018 -4.9338 9.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6557 -140.9634 -136.7476 4.9438 -3.0731 -11.8970

JOB |

Energies

Energy Value Units
SCF Done: -2465.72329174 Eh
Zero-point correction 0.228067 Eh
Thermal correction to Energy 0.248929 Eh
Thermal correction to Enthalpy 0.249874 Eh
Thermal correction to Gibbs Free Energy 0.176253 Eh
Sum of electronic and zero-point Energies -2465.495225 Eh
Sum of electronic and thermal Energies -2465.474362 Eh
Sum of electronic and thermal Enthalpies -2465.473418 Eh
Sum of electronic and thermal Free Energies -2465.547038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2976 -1.6018 -4.9338 9.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6557 -140.9634 -136.7476 4.9438 -3.0731 -11.8970

JOB |

Energies

Energy Value Units
SCF Done: -2465.72329174 Eh

Energy Value Units
HF -2465.7232917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2976 -1.6018 -4.9338 9.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6557 -140.9634 -136.7476 4.9438 -3.0731 -11.8970

JOB |

Energies

Energy Value Units
SCF Done: -2465.72329174 Eh

Energy Value Units
HF -2465.7232917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2976 -1.6018 -4.9338 9.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6557 -140.9634 -136.7476 4.9438 -3.0731 -11.8970

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2465.84688172 Eh

Energy Value Units
HF -2465.8468817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1581 -1.4778 -4.7203 9.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3824 -139.6682 -136.0228 4.8646 -3.0143 -11.6691

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