GENERAL INFO

Title: captan_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400548
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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: -2332.02908192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1238 0.0191 -0.8882 5.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5719 -136.4375 -119.8854 0.0647 0.8135 -0.3395

JOB |

Energies

Energy Value Units
SCF Done: -2332.02908192 Eh
Zero-point correction 0.160231 Eh
Thermal correction to Energy 0.175663 Eh
Thermal correction to Enthalpy 0.176607 Eh
Thermal correction to Gibbs Free Energy 0.115228 Eh
Sum of electronic and zero-point Energies -2331.868851 Eh
Sum of electronic and thermal Energies -2331.853419 Eh
Sum of electronic and thermal Enthalpies -2331.852475 Eh
Sum of electronic and thermal Free Energies -2331.913854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1238 0.0191 -0.8882 5.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5719 -136.4375 -119.8854 0.0647 0.8135 -0.3395

JOB |

Energies

Energy Value Units
SCF Done: -2332.02908192 Eh

Energy Value Units
HF -2332.0290819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1238 0.0191 -0.8882 5.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5719 -136.4375 -119.8854 0.0647 0.8135 -0.3395

JOB |

Energies

Energy Value Units
SCF Done: -2332.02908192 Eh

Energy Value Units
HF -2332.0290819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1238 0.0191 -0.8882 5.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5719 -136.4375 -119.8854 0.0647 0.8135 -0.3395

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.08986270 Eh

Energy Value Units
HF -2332.0898627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0375 0.0190 -0.9192 5.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9803 -135.7446 -119.1642 0.0647 1.0415 -0.3364

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