GENERAL INFO

Title: Thiofanox_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387784
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: -1012.16864494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5418 -4.5083 -2.8909 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2406 -94.8292 -94.6154 5.8311 15.3527 -0.4632

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Energies

Energy Value Units
SCF Done: -1012.16864494 Eh
Zero-point correction 0.269291 Eh
Thermal correction to Energy 0.286628 Eh
Thermal correction to Enthalpy 0.287572 Eh
Thermal correction to Gibbs Free Energy 0.223663 Eh
Sum of electronic and zero-point Energies -1011.899354 Eh
Sum of electronic and thermal Energies -1011.882017 Eh
Sum of electronic and thermal Enthalpies -1011.881073 Eh
Sum of electronic and thermal Free Energies -1011.944982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5418 -4.5083 -2.8909 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2406 -94.8292 -94.6154 5.8311 15.3527 -0.4632

JOB |

Energies

Energy Value Units
SCF Done: -1012.16864494 Eh

Energy Value Units
HF -1012.1686449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5418 -4.5083 -2.8909 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2407 -94.8292 -94.6155 5.8311 15.3527 -0.4632

JOB |

Energies

Energy Value Units
SCF Done: -1012.16864494 Eh

Energy Value Units
HF -1012.1686449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5418 -4.5083 -2.8909 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2407 -94.8292 -94.6155 5.8311 15.3527 -0.4632

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1012.21487562 Eh

Energy Value Units
HF -1012.2148756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5745 -4.4072 -2.8142 6.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3151 -94.5507 -94.2808 5.7366 15.1009 -0.4237

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