GENERAL INFO

Title: captafol_trans_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400561
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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: -2830.98604994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6081 2.0065 0.5654 6.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5820 -154.7920 -140.9408 -7.4348 1.3264 4.1491

JOB |

Energies

Energy Value Units
SCF Done: -2830.98604994 Eh
Zero-point correction 0.179676 Eh
Thermal correction to Energy 0.197381 Eh
Thermal correction to Enthalpy 0.198325 Eh
Thermal correction to Gibbs Free Energy 0.132130 Eh
Sum of electronic and zero-point Energies -2830.806374 Eh
Sum of electronic and thermal Energies -2830.788669 Eh
Sum of electronic and thermal Enthalpies -2830.787725 Eh
Sum of electronic and thermal Free Energies -2830.853920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6081 2.0065 0.5654 6.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5820 -154.7920 -140.9408 -7.4348 1.3264 4.1491

JOB |

Energies

Energy Value Units
SCF Done: -2830.98604994 Eh

Energy Value Units
HF -2830.9860499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6081 2.0065 0.5654 6.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5820 -154.7920 -140.9408 -7.4348 1.3264 4.1491

JOB |

Energies

Energy Value Units
SCF Done: -2830.98604994 Eh

Energy Value Units
HF -2830.9860499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6081 2.0065 0.5654 6.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5820 -154.7920 -140.9408 -7.4348 1.3264 4.1491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05251435 Eh

Energy Value Units
HF -2831.0525143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4652 1.9698 0.5649 6.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8323 -153.9641 -140.0507 -7.2999 1.4985 4.0708

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