GENERAL INFO

Title: bensulide_CONF301_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299657
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: -2439.99046774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2906 4.8995 -1.0279 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3865 -154.0675 -162.6675 0.9002 -25.8376 -1.0809

JOB |

Energies

Energy Value Units
SCF Done: -2439.99046774 Eh
Zero-point correction 0.377491 Eh
Thermal correction to Energy 0.404055 Eh
Thermal correction to Enthalpy 0.404999 Eh
Thermal correction to Gibbs Free Energy 0.319183 Eh
Sum of electronic and zero-point Energies -2439.612977 Eh
Sum of electronic and thermal Energies -2439.586412 Eh
Sum of electronic and thermal Enthalpies -2439.585468 Eh
Sum of electronic and thermal Free Energies -2439.671284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2906 4.8995 -1.0279 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3865 -154.0675 -162.6675 0.9002 -25.8376 -1.0809

JOB |

Energies

Energy Value Units
SCF Done: -2439.99046774 Eh

Energy Value Units
HF -2439.9904677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2906 4.8995 -1.0279 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3865 -154.0675 -162.6675 0.9002 -25.8376 -1.0809

JOB |

Energies

Energy Value Units
SCF Done: -2439.99046774 Eh

Energy Value Units
HF -2439.9904677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2906 4.8995 -1.0279 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3865 -154.0675 -162.6675 0.9002 -25.8376 -1.0809

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2440.13922181 Eh

Energy Value Units
HF -2440.1392218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9364 4.7545 -0.8830 7.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0100 -153.4469 -161.7833 0.4968 -25.6139 -1.1298

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