GENERAL INFO

Title: captafol_trans_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400562
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: -2830.98491789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3031 0.6738 -1.7109 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2851 -138.6767 -152.7888 3.3542 -1.5141 4.5065

JOB |

Energies

Energy Value Units
SCF Done: -2830.98491789 Eh
Zero-point correction 0.179351 Eh
Thermal correction to Energy 0.197079 Eh
Thermal correction to Enthalpy 0.198023 Eh
Thermal correction to Gibbs Free Energy 0.131125 Eh
Sum of electronic and zero-point Energies -2830.805567 Eh
Sum of electronic and thermal Energies -2830.787839 Eh
Sum of electronic and thermal Enthalpies -2830.786895 Eh
Sum of electronic and thermal Free Energies -2830.853793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3031 0.6738 -1.7109 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2851 -138.6767 -152.7888 3.3542 -1.5141 4.5065

JOB |

Energies

Energy Value Units
SCF Done: -2830.98491789 Eh

Energy Value Units
HF -2830.9849179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3031 0.6738 -1.7109 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2851 -138.6767 -152.7888 3.3542 -1.5141 4.5065

JOB |

Energies

Energy Value Units
SCF Done: -2830.98491789 Eh

Energy Value Units
HF -2830.9849179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3031 0.6738 -1.7109 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2851 -138.6767 -152.7888 3.3542 -1.5141 4.5065

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05101669 Eh

Energy Value Units
HF -2831.0510167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1908 0.6698 -1.6458 6.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3379 -137.8824 -152.1250 3.2462 -1.5193 4.5391

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