GENERAL INFO

Title: thiazopyr_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378751
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1777.79057156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 6.2045 -1.6326 6.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0226 -155.5966 -171.3553 -8.4506 -7.8261 -4.0437

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Energies

Energy Value Units
SCF Done: -1777.79057156 Eh
Zero-point correction 0.318739 Eh
Thermal correction to Energy 0.344681 Eh
Thermal correction to Enthalpy 0.345626 Eh
Thermal correction to Gibbs Free Energy 0.260274 Eh
Sum of electronic and zero-point Energies -1777.471832 Eh
Sum of electronic and thermal Energies -1777.445890 Eh
Sum of electronic and thermal Enthalpies -1777.444946 Eh
Sum of electronic and thermal Free Energies -1777.530297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 6.2045 -1.6326 6.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0226 -155.5966 -171.3553 -8.4506 -7.8261 -4.0437

JOB |

Energies

Energy Value Units
SCF Done: -1777.79057156 Eh

Energy Value Units
HF -1777.7905716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 6.2045 -1.6326 6.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0226 -155.5966 -171.3553 -8.4506 -7.8261 -4.0437

JOB |

Energies

Energy Value Units
SCF Done: -1777.79057156 Eh

Energy Value Units
HF -1777.7905716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 6.2045 -1.6326 6.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0226 -155.5966 -171.3553 -8.4506 -7.8261 -4.0437

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1777.88570149 Eh

Energy Value Units
HF -1777.8857015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4420 6.0348 -1.7555 6.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7051 -155.1978 -170.2721 -8.4036 -7.9214 -4.1108

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