GENERAL INFO

Title: bensulide_CONF352_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379888
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: -2439.99305742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3755 -2.8132 -3.7283 8.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4702 -174.9102 -157.0388 30.8152 -8.8265 8.4414

JOB |

Energies

Energy Value Units
SCF Done: -2439.99305742 Eh
Zero-point correction 0.377559 Eh
Thermal correction to Energy 0.404137 Eh
Thermal correction to Enthalpy 0.405081 Eh
Thermal correction to Gibbs Free Energy 0.319336 Eh
Sum of electronic and zero-point Energies -2439.615498 Eh
Sum of electronic and thermal Energies -2439.588920 Eh
Sum of electronic and thermal Enthalpies -2439.587976 Eh
Sum of electronic and thermal Free Energies -2439.673722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3755 -2.8132 -3.7283 8.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4702 -174.9102 -157.0388 30.8152 -8.8265 8.4414

JOB |

Energies

Energy Value Units
SCF Done: -2439.99305742 Eh

Energy Value Units
HF -2439.9930574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3755 -2.8132 -3.7283 8.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4702 -174.9102 -157.0388 30.8152 -8.8265 8.4414

JOB |

Energies

Energy Value Units
SCF Done: -2439.99305742 Eh

Energy Value Units
HF -2439.9930574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3755 -2.8132 -3.7283 8.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4702 -174.9102 -157.0388 30.8152 -8.8265 8.4414

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2440.14157445 Eh

Energy Value Units
HF -2440.1415745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1641 -2.4888 -3.7282 8.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4062 -173.7460 -156.3121 30.2340 -8.6615 8.3721

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