GENERAL INFO

Title: bensulide_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379885
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: -2439.98916334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4719 8.7203 -0.3068 9.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3101 -155.1434 -154.8397 -5.7034 -13.1984 5.0477

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Energies

Energy Value Units
SCF Done: -2439.98916334 Eh
Zero-point correction 0.377529 Eh
Thermal correction to Energy 0.403961 Eh
Thermal correction to Enthalpy 0.404905 Eh
Thermal correction to Gibbs Free Energy 0.320996 Eh
Sum of electronic and zero-point Energies -2439.611635 Eh
Sum of electronic and thermal Energies -2439.585202 Eh
Sum of electronic and thermal Enthalpies -2439.584258 Eh
Sum of electronic and thermal Free Energies -2439.668168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4719 8.7203 -0.3068 9.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3101 -155.1434 -154.8397 -5.7034 -13.1984 5.0477

JOB |

Energies

Energy Value Units
SCF Done: -2439.98916334 Eh

Energy Value Units
HF -2439.9891633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4719 8.7203 -0.3068 9.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3101 -155.1434 -154.8397 -5.7034 -13.1984 5.0477

JOB |

Energies

Energy Value Units
SCF Done: -2439.98916334 Eh

Energy Value Units
HF -2439.9891633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4719 8.7203 -0.3068 9.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3101 -155.1434 -154.8397 -5.7034 -13.1984 5.0477

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2440.13743013 Eh

Energy Value Units
HF -2440.1374301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1402 8.4541 -0.3052 9.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5557 -154.3465 -154.0977 -5.2282 -13.1159 4.8599

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