GENERAL INFO

Title: Thiofanox_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387787
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18N2O2S
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: -1012.16683569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9366 5.0461 2.6408 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4047 -96.0049 -92.5626 8.6328 12.9874 -2.4366

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Energies

Energy Value Units
SCF Done: -1012.16683569 Eh
Zero-point correction 0.268862 Eh
Thermal correction to Energy 0.286463 Eh
Thermal correction to Enthalpy 0.287408 Eh
Thermal correction to Gibbs Free Energy 0.221737 Eh
Sum of electronic and zero-point Energies -1011.897974 Eh
Sum of electronic and thermal Energies -1011.880372 Eh
Sum of electronic and thermal Enthalpies -1011.879428 Eh
Sum of electronic and thermal Free Energies -1011.945098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9366 5.0461 2.6408 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4047 -96.0049 -92.5626 8.6328 12.9874 -2.4366

JOB |

Energies

Energy Value Units
SCF Done: -1012.16683569 Eh

Energy Value Units
HF -1012.1668357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9366 5.0461 2.6408 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4046 -96.0049 -92.5626 8.6328 12.9874 -2.4366

JOB |

Energies

Energy Value Units
SCF Done: -1012.16683569 Eh

Energy Value Units
HF -1012.1668357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9366 5.0461 2.6408 6.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4046 -96.0049 -92.5626 8.6328 12.9874 -2.4366

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1012.21292377 Eh

Energy Value Units
HF -1012.2129238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9703 4.9408 2.5704 6.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4530 -95.7054 -92.2807 8.5247 12.7983 -2.3623

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