GENERAL INFO

Title: Demeton-S-methyl_CONF135_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388602
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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: -1601.40909344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 2.4069 3.9045 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784

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Energies

Energy Value Units
SCF Done: -1601.40909344 Eh
Zero-point correction 0.216566 Eh
Thermal correction to Energy 0.233417 Eh
Thermal correction to Enthalpy 0.234361 Eh
Thermal correction to Gibbs Free Energy 0.170136 Eh
Sum of electronic and zero-point Energies -1601.192528 Eh
Sum of electronic and thermal Energies -1601.175676 Eh
Sum of electronic and thermal Enthalpies -1601.174732 Eh
Sum of electronic and thermal Free Energies -1601.238958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 2.4069 3.9045 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784

JOB |

Energies

Energy Value Units
SCF Done: -1601.40909344 Eh

Energy Value Units
HF -1601.4090934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 2.4069 3.9045 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784

JOB |

Energies

Energy Value Units
SCF Done: -1601.40909344 Eh

Energy Value Units
HF -1601.4090934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 2.4069 3.9045 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1601.48676637 Eh

Energy Value Units
HF -1601.4867664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8017 2.3686 3.8027 5.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4009 -85.7588 -91.4348 -2.8970 10.5498 -1.0368

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