GENERAL INFO

Title: captafol_cis_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400578
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: -2830.98505254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1140 1.0414 3.0456 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9918 -154.4695 -136.3921 -7.1425 -6.9314 -5.7916

JOB |

Energies

Energy Value Units
SCF Done: -2830.98505254 Eh
Zero-point correction 0.179566 Eh
Thermal correction to Energy 0.197397 Eh
Thermal correction to Enthalpy 0.198342 Eh
Thermal correction to Gibbs Free Energy 0.131522 Eh
Sum of electronic and zero-point Energies -2830.805487 Eh
Sum of electronic and thermal Energies -2830.787655 Eh
Sum of electronic and thermal Enthalpies -2830.786711 Eh
Sum of electronic and thermal Free Energies -2830.853530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1140 1.0414 3.0456 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9918 -154.4694 -136.3921 -7.1424 -6.9314 -5.7916

JOB |

Energies

Energy Value Units
SCF Done: -2830.98505254 Eh

Energy Value Units
HF -2830.9850525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1140 1.0414 3.0456 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9918 -154.4695 -136.3921 -7.1425 -6.9314 -5.7916

JOB |

Energies

Energy Value Units
SCF Done: -2830.98505254 Eh

Energy Value Units
HF -2830.9850525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1140 1.0414 3.0456 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9918 -154.4695 -136.3921 -7.1425 -6.9314 -5.7916

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05160272 Eh

Energy Value Units
HF -2831.0516027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9876 1.0272 3.0203 6.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2200 -153.5837 -135.6521 -7.1363 -6.8525 -5.7798

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