GENERAL INFO

Title: bensulide_CONF321_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379890
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H24NO4PS3
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: -2439.99280658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8040 8.2441 -0.2001 8.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1133 -155.6498 -157.2291 -14.7304 -13.7104 2.6062

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Energies

Energy Value Units
SCF Done: -2439.99280658 Eh
Zero-point correction 0.378159 Eh
Thermal correction to Energy 0.404468 Eh
Thermal correction to Enthalpy 0.405412 Eh
Thermal correction to Gibbs Free Energy 0.320846 Eh
Sum of electronic and zero-point Energies -2439.614648 Eh
Sum of electronic and thermal Energies -2439.588339 Eh
Sum of electronic and thermal Enthalpies -2439.587395 Eh
Sum of electronic and thermal Free Energies -2439.671960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8040 8.2441 -0.2001 8.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1133 -155.6498 -157.2291 -14.7304 -13.7104 2.6062

JOB |

Energies

Energy Value Units
SCF Done: -2439.99280658 Eh

Energy Value Units
HF -2439.9928066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8040 8.2441 -0.2001 8.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1133 -155.6498 -157.2291 -14.7304 -13.7104 2.6062

JOB |

Energies

Energy Value Units
SCF Done: -2439.99280658 Eh

Energy Value Units
HF -2439.9928066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8040 8.2441 -0.2001 8.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1133 -155.6498 -157.2291 -14.7304 -13.7104 2.6062

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2440.14192308 Eh

Energy Value Units
HF -2440.1419231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 7.9439 -0.2106 8.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4293 -154.7755 -156.4114 -14.1569 -13.5548 2.4522

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