GENERAL INFO

Title: Demeton-S-methyl_CONF139_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388601
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: -1601.40909341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6287 2.4049 3.9035 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0116 -86.1153 -92.0265 -2.8589 10.8181 -1.1822

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Energies

Energy Value Units
SCF Done: -1601.40909341 Eh
Zero-point correction 0.216564 Eh
Thermal correction to Energy 0.233417 Eh
Thermal correction to Enthalpy 0.234361 Eh
Thermal correction to Gibbs Free Energy 0.170122 Eh
Sum of electronic and zero-point Energies -1601.192529 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 -1601.238972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6287 2.4049 3.9035 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0116 -86.1153 -92.0265 -2.8589 10.8181 -1.1822

JOB |

Energies

Energy Value Units
SCF Done: -1601.40909341 Eh

Energy Value Units
HF -1601.4090934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6287 2.4049 3.9035 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0116 -86.1153 -92.0265 -2.8589 10.8181 -1.1822

JOB |

Energies

Energy Value Units
SCF Done: -1601.40909341 Eh

Energy Value Units
HF -1601.4090934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6287 2.4049 3.9035 5.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0116 -86.1153 -92.0265 -2.8589 10.8181 -1.1822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1601.48676476 Eh

Energy Value Units
HF -1601.4867648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8045 2.3667 3.8016 5.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4159 -85.7592 -91.4250 -2.8981 10.5355 -1.0404

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