GENERAL INFO

Title: captan_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400550
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: -2332.03122681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5965 -0.0002 0.8113 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3246 -136.4666 -118.9931 -0.0016 -3.0018 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2332.03122681 Eh
Zero-point correction 0.160263 Eh
Thermal correction to Energy 0.175531 Eh
Thermal correction to Enthalpy 0.176475 Eh
Thermal correction to Gibbs Free Energy 0.115932 Eh
Sum of electronic and zero-point Energies -2331.870964 Eh
Sum of electronic and thermal Energies -2331.855696 Eh
Sum of electronic and thermal Enthalpies -2331.854752 Eh
Sum of electronic and thermal Free Energies -2331.915295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5965 -0.0002 0.8113 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3246 -136.4666 -118.9931 -0.0016 -3.0018 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2332.03122681 Eh

Energy Value Units
HF -2332.0312268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5965 -0.0002 0.8113 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3246 -136.4666 -118.9931 -0.0016 -3.0018 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2332.03122681 Eh

Energy Value Units
HF -2332.0312268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5965 -0.0002 0.8113 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3246 -136.4666 -118.9931 -0.0016 -3.0018 0.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.09200806 Eh

Energy Value Units
HF -2332.0920081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5171 -0.0002 0.8450 5.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6596 -135.7759 -118.3330 -0.0015 -3.0507 0.0003

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