GENERAL INFO

Title: Phorate_CONF794_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388058
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
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: -1963.70484315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5692 -3.4646 -0.6669 5.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8201 -101.7159 -120.1474 12.7266 10.4125 -5.0103

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Energies

Energy Value Units
SCF Done: -1963.70484315 Eh
Zero-point correction 0.241757 Eh
Thermal correction to Energy 0.260598 Eh
Thermal correction to Enthalpy 0.261543 Eh
Thermal correction to Gibbs Free Energy 0.190872 Eh
Sum of electronic and zero-point Energies -1963.463086 Eh
Sum of electronic and thermal Energies -1963.444245 Eh
Sum of electronic and thermal Enthalpies -1963.443301 Eh
Sum of electronic and thermal Free Energies -1963.513971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5692 -3.4646 -0.6669 5.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8201 -101.7159 -120.1474 12.7265 10.4125 -5.0103

JOB |

Energies

Energy Value Units
SCF Done: -1963.70484315 Eh

Energy Value Units
HF -1963.7048432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5692 -3.4646 -0.6669 5.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8201 -101.7159 -120.1474 12.7266 10.4125 -5.0103

JOB |

Energies

Energy Value Units
SCF Done: -1963.70484315 Eh

Energy Value Units
HF -1963.7048432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5692 -3.4646 -0.6669 5.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8201 -101.7159 -120.1474 12.7266 10.4125 -5.0103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1963.78053092 Eh

Energy Value Units
HF -1963.7805309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5783 -3.4466 -0.8128 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6642 -101.5923 -118.7688 12.4292 10.5056 -4.9958

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