GENERAL INFO

Title: Fosthiazate_CONF347_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388361
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18NO3PS2
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: -1772.37358238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0160 -1.7724 3.4249 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7476 -110.5939 -133.4782 0.9689 -10.9625 11.6622

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Energies

Energy Value Units
SCF Done: -1772.37358238 Eh
Zero-point correction 0.274521 Eh
Thermal correction to Energy 0.294113 Eh
Thermal correction to Enthalpy 0.295057 Eh
Thermal correction to Gibbs Free Energy 0.224476 Eh
Sum of electronic and zero-point Energies -1772.099062 Eh
Sum of electronic and thermal Energies -1772.079470 Eh
Sum of electronic and thermal Enthalpies -1772.078526 Eh
Sum of electronic and thermal Free Energies -1772.149106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0160 -1.7724 3.4249 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7476 -110.5939 -133.4782 0.9689 -10.9625 11.6622

JOB |

Energies

Energy Value Units
SCF Done: -1772.37358238 Eh

Energy Value Units
HF -1772.3735824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0160 -1.7724 3.4249 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7476 -110.5939 -133.4782 0.9689 -10.9625 11.6622

JOB |

Energies

Energy Value Units
SCF Done: -1772.37358238 Eh

Energy Value Units
HF -1772.3735824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0160 -1.7724 3.4249 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7476 -110.5939 -133.4782 0.9689 -10.9625 11.6622

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1772.45829029 Eh

Energy Value Units
HF -1772.4582903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0137 -1.6866 3.2977 4.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5776 -110.0197 -132.6147 1.1034 -10.8337 11.3815

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