GENERAL INFO

Title: bensulide_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379887
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: -2439.98751778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7364 3.2491 -3.4413 8.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2068 -162.1935 -158.6720 10.9054 -13.7115 10.6007

JOB |

Energies

Energy Value Units
SCF Done: -2439.98751778 Eh
Zero-point correction 0.377286 Eh
Thermal correction to Energy 0.402984 Eh
Thermal correction to Enthalpy 0.403928 Eh
Thermal correction to Gibbs Free Energy 0.321393 Eh
Sum of electronic and zero-point Energies -2439.610232 Eh
Sum of electronic and thermal Energies -2439.584534 Eh
Sum of electronic and thermal Enthalpies -2439.583590 Eh
Sum of electronic and thermal Free Energies -2439.666124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7364 3.2491 -3.4413 8.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2068 -162.1935 -158.6720 10.9054 -13.7115 10.6007

JOB |

Energies

Energy Value Units
SCF Done: -2439.98751778 Eh

Energy Value Units
HF -2439.9875178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7364 3.2491 -3.4413 8.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2068 -162.1935 -158.6720 10.9054 -13.7115 10.6007

JOB |

Energies

Energy Value Units
SCF Done: -2439.98751778 Eh

Energy Value Units
HF -2439.9875178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7364 3.2491 -3.4413 8.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2068 -162.1935 -158.6720 10.9054 -13.7115 10.6007

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2440.13753560 Eh

Energy Value Units
HF -2440.1375356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6544 2.8772 -3.1687 7.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3811 -161.2912 -157.8886 10.6369 -13.6179 10.2654

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