GENERAL INFO

Title: Dicloromezotiaz_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353164
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: -2825.18736165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4174 11.9060 -1.6674 15.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9248 -165.4774 -189.2654 38.5870 -7.1460 -2.2416

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Energies

Energy Value Units
SCF Done: -2825.18736165 Eh
Zero-point correction 0.276482 Eh
Thermal correction to Energy 0.300360 Eh
Thermal correction to Enthalpy 0.301304 Eh
Thermal correction to Gibbs Free Energy 0.219879 Eh
Sum of electronic and zero-point Energies -2824.910880 Eh
Sum of electronic and thermal Energies -2824.887002 Eh
Sum of electronic and thermal Enthalpies -2824.886057 Eh
Sum of electronic and thermal Free Energies -2824.967483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4174 11.9060 -1.6674 15.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9248 -165.4774 -189.2654 38.5870 -7.1460 -2.2416

JOB |

Energies

Energy Value Units
SCF Done: -2825.18736165 Eh

Energy Value Units
HF -2825.1873616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4174 11.9060 -1.6674 15.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9248 -165.4774 -189.2653 38.5870 -7.1460 -2.2416

JOB |

Energies

Energy Value Units
SCF Done: -2825.18736165 Eh

Energy Value Units
HF -2825.1873616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4174 11.9060 -1.6674 15.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9248 -165.4774 -189.2653 38.5870 -7.1460 -2.2416

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2825.28508211 Eh

Energy Value Units
HF -2825.2850821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3382 11.8180 -1.6790 15.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3549 -165.3944 -188.7040 38.1089 -6.9908 -2.2778

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