GENERAL INFO

Title: Dicloromezotiaz_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353168
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12Cl3N3O2S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2825.18649837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5876 12.5113 1.1352 16.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331

JOB |

Energies

Energy Value Units
SCF Done: -2825.18649837 Eh
Zero-point correction 0.276140 Eh
Thermal correction to Energy 0.300228 Eh
Thermal correction to Enthalpy 0.301172 Eh
Thermal correction to Gibbs Free Energy 0.218483 Eh
Sum of electronic and zero-point Energies -2824.910358 Eh
Sum of electronic and thermal Energies -2824.886270 Eh
Sum of electronic and thermal Enthalpies -2824.885326 Eh
Sum of electronic and thermal Free Energies -2824.968015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5876 12.5113 1.1352 16.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331

JOB |

Energies

Energy Value Units
SCF Done: -2825.18649837 Eh

Energy Value Units
HF -2825.1864984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5876 12.5113 1.1352 16.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331

JOB |

Energies

Energy Value Units
SCF Done: -2825.18649837 Eh

Energy Value Units
HF -2825.1864984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5876 12.5113 1.1352 16.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2825.28406715 Eh

Energy Value Units
HF -2825.2840671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5133 12.3812 1.1114 16.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3012 -166.6583 -190.4504 28.8751 6.2734 -5.0817

Report data Creative Commons License
This HTML file Creative Commons License