GENERAL INFO

Title: Hexythiazox_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343125
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: -1779.23628609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -2.3457 -1.3642 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0819 -146.9801 -168.9176 -20.1086 -8.3498 10.9958

JOB |

Energies

Energy Value Units
SCF Done: -1779.23628609 Eh
Zero-point correction 0.359649 Eh
Thermal correction to Energy 0.381142 Eh
Thermal correction to Enthalpy 0.382086 Eh
Thermal correction to Gibbs Free Energy 0.306157 Eh
Sum of electronic and zero-point Energies -1778.876637 Eh
Sum of electronic and thermal Energies -1778.855144 Eh
Sum of electronic and thermal Enthalpies -1778.854200 Eh
Sum of electronic and thermal Free Energies -1778.930129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -2.3457 -1.3642 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0819 -146.9800 -168.9176 -20.1086 -8.3498 10.9958

JOB |

Energies

Energy Value Units
SCF Done: -1779.23628609 Eh

Energy Value Units
HF -1779.2362861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -2.3457 -1.3642 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0819 -146.9800 -168.9176 -20.1086 -8.3498 10.9958

JOB |

Energies

Energy Value Units
SCF Done: -1779.23628609 Eh

Energy Value Units
HF -1779.2362861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -2.3457 -1.3642 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0819 -146.9800 -168.9176 -20.1086 -8.3498 10.9958

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1779.30683931 Eh

Energy Value Units
HF -1779.3068393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2279 -2.3509 -1.2892 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0654 -146.6967 -168.2191 -20.0553 -8.1815 10.7115

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