GENERAL INFO

Title: captan_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400546
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: -2332.02881208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1728 0.5226 0.4422 5.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558

JOB |

Energies

Energy Value Units
SCF Done: -2332.02881208 Eh
Zero-point correction 0.160098 Eh
Thermal correction to Energy 0.175623 Eh
Thermal correction to Enthalpy 0.176567 Eh
Thermal correction to Gibbs Free Energy 0.114646 Eh
Sum of electronic and zero-point Energies -2331.868714 Eh
Sum of electronic and thermal Energies -2331.853189 Eh
Sum of electronic and thermal Enthalpies -2331.852245 Eh
Sum of electronic and thermal Free Energies -2331.914166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1728 0.5226 0.4422 5.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558

JOB |

Energies

Energy Value Units
SCF Done: -2332.02881208 Eh

Energy Value Units
HF -2332.0288121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1728 0.5226 0.4422 5.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558

JOB |

Energies

Energy Value Units
SCF Done: -2332.02881208 Eh

Energy Value Units
HF -2332.0288121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1728 0.5226 0.4422 5.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2332.08963248 Eh

Energy Value Units
HF -2332.0896325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1084 0.5211 0.4698 5.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7073 -136.0108 -116.8090 2.5884 -2.7783 3.5122

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