GENERAL INFO

Title: Hexythiazox_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343119
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1779.24568288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -2.1411 0.7232 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1278 -143.1237 -171.4671 20.8998 -0.5961 -4.5118

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Energies

Energy Value Units
SCF Done: -1779.24568288 Eh
Zero-point correction 0.360371 Eh
Thermal correction to Energy 0.381673 Eh
Thermal correction to Enthalpy 0.382618 Eh
Thermal correction to Gibbs Free Energy 0.307373 Eh
Sum of electronic and zero-point Energies -1778.885312 Eh
Sum of electronic and thermal Energies -1778.864010 Eh
Sum of electronic and thermal Enthalpies -1778.863065 Eh
Sum of electronic and thermal Free Energies -1778.938309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -2.1411 0.7232 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1278 -143.1237 -171.4671 20.8998 -0.5961 -4.5118

JOB |

Energies

Energy Value Units
SCF Done: -1779.24568288 Eh

Energy Value Units
HF -1779.2456829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -2.1411 0.7232 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1278 -143.1237 -171.4671 20.8998 -0.5961 -4.5118

JOB |

Energies

Energy Value Units
SCF Done: -1779.24568288 Eh

Energy Value Units
HF -1779.2456829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -2.1411 0.7232 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1278 -143.1237 -171.4671 20.8998 -0.5961 -4.5118

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1779.31623211 Eh

Energy Value Units
HF -1779.3162321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1900 -2.1372 0.6439 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0736 -142.9608 -170.6711 20.7543 -0.5247 -4.3376

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