GENERAL INFO

Title: Disulfoton_CONF928_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388510
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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: -2003.03935659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1133 2.3198 4.0861 5.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7487 -107.8037 -114.6434 2.1811 -9.1341 -4.1971

JOB |

Energies

Energy Value Units
SCF Done: -2003.03935659 Eh
Zero-point correction 0.271177 Eh
Thermal correction to Energy 0.290854 Eh
Thermal correction to Enthalpy 0.291798 Eh
Thermal correction to Gibbs Free Energy 0.220618 Eh
Sum of electronic and zero-point Energies -2002.768180 Eh
Sum of electronic and thermal Energies -2002.748503 Eh
Sum of electronic and thermal Enthalpies -2002.747558 Eh
Sum of electronic and thermal Free Energies -2002.818738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1133 2.3198 4.0861 5.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7487 -107.8037 -114.6434 2.1811 -9.1341 -4.1971

JOB |

Energies

Energy Value Units
SCF Done: -2003.03935659 Eh

Energy Value Units
HF -2003.0393566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1133 2.3198 4.0861 5.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7487 -107.8037 -114.6434 2.1811 -9.1341 -4.1971

JOB |

Energies

Energy Value Units
SCF Done: -2003.03935659 Eh

Energy Value Units
HF -2003.0393566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1133 2.3198 4.0861 5.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7487 -107.8037 -114.6434 2.1811 -9.1341 -4.1971

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2003.11506298 Eh

Energy Value Units
HF -2003.115063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2741 2.2943 4.0228 5.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0333 -107.4759 -114.0224 2.1484 -9.0255 -3.9842

Report data Creative Commons License
This HTML file Creative Commons License