GENERAL INFO

Title: bensulide_CONF301_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379886
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2439.98586305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7204 4.8886 -1.3906 8.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6179 -151.8769 -163.1263 -1.5539 -28.4793 -1.2715

JOB |

Energies

Energy Value Units
SCF Done: -2439.98586305 Eh
Zero-point correction 0.377434 Eh
Thermal correction to Energy 0.403932 Eh
Thermal correction to Enthalpy 0.404877 Eh
Thermal correction to Gibbs Free Energy 0.319863 Eh
Sum of electronic and zero-point Energies -2439.608429 Eh
Sum of electronic and thermal Energies -2439.581931 Eh
Sum of electronic and thermal Enthalpies -2439.580986 Eh
Sum of electronic and thermal Free Energies -2439.666000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7204 4.8886 -1.3906 8.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6179 -151.8769 -163.1263 -1.5539 -28.4793 -1.2715

JOB |

Energies

Energy Value Units
SCF Done: -2439.98586305 Eh

Energy Value Units
HF -2439.985863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7204 4.8886 -1.3906 8.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6179 -151.8769 -163.1263 -1.5539 -28.4793 -1.2715

JOB |

Energies

Energy Value Units
SCF Done: -2439.98586305 Eh

Energy Value Units
HF -2439.985863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7204 4.8886 -1.3906 8.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6179 -151.8769 -163.1263 -1.5539 -28.4793 -1.2715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2440.13363435 Eh

Energy Value Units
HF -2440.1336343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3390 4.7509 -1.2249 8.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2400 -151.3560 -162.2559 -1.9393 -28.2598 -1.3417

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