GENERAL INFO

Title: Hexythiazox_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343124
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21ClN2O2S
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: -1779.23562916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 -2.4734 0.9160 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8067 -141.3721 -171.8266 21.7283 -2.2303 -6.3995

JOB |

Energies

Energy Value Units
SCF Done: -1779.23562916 Eh
Zero-point correction 0.360172 Eh
Thermal correction to Energy 0.381434 Eh
Thermal correction to Enthalpy 0.382378 Eh
Thermal correction to Gibbs Free Energy 0.307870 Eh
Sum of electronic and zero-point Energies -1778.875457 Eh
Sum of electronic and thermal Energies -1778.854195 Eh
Sum of electronic and thermal Enthalpies -1778.853251 Eh
Sum of electronic and thermal Free Energies -1778.927759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 -2.4734 0.9160 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8067 -141.3721 -171.8266 21.7283 -2.2303 -6.3995

JOB |

Energies

Energy Value Units
SCF Done: -1779.23562916 Eh

Energy Value Units
HF -1779.2356292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 -2.4734 0.9160 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8067 -141.3721 -171.8266 21.7283 -2.2303 -6.3995

JOB |

Energies

Energy Value Units
SCF Done: -1779.23562916 Eh

Energy Value Units
HF -1779.2356292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 -2.4734 0.9160 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8067 -141.3721 -171.8266 21.7283 -2.2303 -6.3995

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1779.30600030 Eh

Energy Value Units
HF -1779.3060003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 -2.4709 0.8328 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7456 -141.1744 -171.0933 21.6425 -2.1763 -6.2068

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