GENERAL INFO

Title: Thiofanox_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387785
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

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Energies

Energy Value Units
SCF Done: -1012.16864493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -4.5077 -2.8916 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2375 -94.8318 -94.6139 -5.8303 -15.3543 -0.4625

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Energies

Energy Value Units
SCF Done: -1012.16864493 Eh
Zero-point correction 0.269290 Eh
Thermal correction to Energy 0.286627 Eh
Thermal correction to Enthalpy 0.287571 Eh
Thermal correction to Gibbs Free Energy 0.223667 Eh
Sum of electronic and zero-point Energies -1011.899355 Eh
Sum of electronic and thermal Energies -1011.882018 Eh
Sum of electronic and thermal Enthalpies -1011.881074 Eh
Sum of electronic and thermal Free Energies -1011.944978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -4.5077 -2.8916 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2375 -94.8318 -94.6139 -5.8303 -15.3543 -0.4625

JOB |

Energies

Energy Value Units
SCF Done: -1012.16864493 Eh

Energy Value Units
HF -1012.1686449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -4.5077 -2.8916 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2375 -94.8318 -94.6139 -5.8303 -15.3543 -0.4625

JOB |

Energies

Energy Value Units
SCF Done: -1012.16864493 Eh

Energy Value Units
HF -1012.1686449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -4.5077 -2.8916 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2375 -94.8318 -94.6139 -5.8303 -15.3543 -0.4625

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1012.21487515 Eh

Energy Value Units
HF -1012.2148752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5730 -4.4068 -2.8149 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3120 -94.5532 -94.2793 -5.7360 -15.1024 -0.4230

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