GENERAL INFO

Title: captafol_trans_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400563
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: -2830.98505236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1147 1.0389 3.0441 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9916 -154.4705 -136.4004 -7.1324 -6.9308 -5.7926

JOB |

Energies

Energy Value Units
SCF Done: -2830.98505236 Eh
Zero-point correction 0.179562 Eh
Thermal correction to Energy 0.197396 Eh
Thermal correction to Enthalpy 0.198340 Eh
Thermal correction to Gibbs Free Energy 0.131494 Eh
Sum of electronic and zero-point Energies -2830.805490 Eh
Sum of electronic and thermal Energies -2830.787656 Eh
Sum of electronic and thermal Enthalpies -2830.786712 Eh
Sum of electronic and thermal Free Energies -2830.853559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1147 1.0389 3.0441 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9916 -154.4705 -136.4004 -7.1324 -6.9308 -5.7926

JOB |

Energies

Energy Value Units
SCF Done: -2830.98505236 Eh

Energy Value Units
HF -2830.9850524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1147 1.0389 3.0441 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9916 -154.4705 -136.4004 -7.1324 -6.9308 -5.7926

JOB |

Energies

Energy Value Units
SCF Done: -2830.98505236 Eh

Energy Value Units
HF -2830.9850524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1147 1.0389 3.0441 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9916 -154.4705 -136.4004 -7.1324 -6.9308 -5.7926

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05160245 Eh

Energy Value Units
HF -2831.0516024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9882 1.0246 3.0188 6.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2199 -153.5849 -135.6601 -7.1263 -6.8516 -5.7808

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