GENERAL INFO

Title: thiazopyr_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378754
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17F5N2O2S
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: -1777.79381314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7873 6.2496 -3.3335 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6774 -153.5234 -166.2378 6.4858 12.0950 -2.4290

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Energies

Energy Value Units
SCF Done: -1777.79381314 Eh
Zero-point correction 0.318402 Eh
Thermal correction to Energy 0.344278 Eh
Thermal correction to Enthalpy 0.345222 Eh
Thermal correction to Gibbs Free Energy 0.260821 Eh
Sum of electronic and zero-point Energies -1777.475411 Eh
Sum of electronic and thermal Energies -1777.449536 Eh
Sum of electronic and thermal Enthalpies -1777.448591 Eh
Sum of electronic and thermal Free Energies -1777.532992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7873 6.2496 -3.3335 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6774 -153.5234 -166.2378 6.4858 12.0950 -2.4290

JOB |

Energies

Energy Value Units
SCF Done: -1777.79381314 Eh

Energy Value Units
HF -1777.7938131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7873 6.2496 -3.3335 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6774 -153.5234 -166.2378 6.4858 12.0950 -2.4290

JOB |

Energies

Energy Value Units
SCF Done: -1777.79381314 Eh

Energy Value Units
HF -1777.7938131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7873 6.2496 -3.3335 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6774 -153.5234 -166.2378 6.4858 12.0950 -2.4290

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1777.88925551 Eh

Energy Value Units
HF -1777.8892555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7626 6.0670 -3.3063 7.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4123 -153.2448 -165.0401 6.3720 12.1713 -2.4352

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