GENERAL INFO

Title: Cadusafos_CONF826_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388743
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H23O2PS2
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: -1683.48247036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 -0.3927 6.6344 6.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9589 -112.0675 -129.3202 0.8553 0.4793 7.5667

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Energies

Energy Value Units
SCF Done: -1683.48247036 Eh
Zero-point correction 0.324231 Eh
Thermal correction to Energy 0.345455 Eh
Thermal correction to Enthalpy 0.346399 Eh
Thermal correction to Gibbs Free Energy 0.272179 Eh
Sum of electronic and zero-point Energies -1683.158240 Eh
Sum of electronic and thermal Energies -1683.137015 Eh
Sum of electronic and thermal Enthalpies -1683.136071 Eh
Sum of electronic and thermal Free Energies -1683.210291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 -0.3927 6.6344 6.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9589 -112.0675 -129.3202 0.8553 0.4793 7.5667

JOB |

Energies

Energy Value Units
SCF Done: -1683.48247036 Eh

Energy Value Units
HF -1683.4824704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 -0.3927 6.6344 6.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9589 -112.0675 -129.3202 0.8553 0.4793 7.5667

JOB |

Energies

Energy Value Units
SCF Done: -1683.48247036 Eh

Energy Value Units
HF -1683.4824704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 -0.3927 6.6344 6.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9589 -112.0675 -129.3202 0.8553 0.4793 7.5667

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.55790989 Eh

Energy Value Units
HF -1683.5579099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 -0.4585 6.6054 6.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4945 -111.6927 -128.4105 0.9013 0.3436 7.4407

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