GENERAL INFO

Title: Demeton-S-methyl_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388599
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

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Energies

Energy Value Units
SCF Done: -1601.40744751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.0416 0.5689 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7976 -88.7313 -97.5037 -0.8120 0.1790 -5.7636

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Energies

Energy Value Units
SCF Done: -1601.40744751 Eh
Zero-point correction 0.216421 Eh
Thermal correction to Energy 0.233498 Eh
Thermal correction to Enthalpy 0.234442 Eh
Thermal correction to Gibbs Free Energy 0.168694 Eh
Sum of electronic and zero-point Energies -1601.191027 Eh
Sum of electronic and thermal Energies -1601.173949 Eh
Sum of electronic and thermal Enthalpies -1601.173005 Eh
Sum of electronic and thermal Free Energies -1601.238754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.0416 0.5689 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7976 -88.7313 -97.5037 -0.8120 0.1790 -5.7636

JOB |

Energies

Energy Value Units
SCF Done: -1601.40744751 Eh

Energy Value Units
HF -1601.4074475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.0416 0.5689 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7976 -88.7313 -97.5037 -0.8120 0.1790 -5.7636

JOB |

Energies

Energy Value Units
SCF Done: -1601.40744751 Eh

Energy Value Units
HF -1601.4074475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6058 1.0416 0.5689 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7976 -88.7313 -97.5037 -0.8120 0.1790 -5.7636

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1601.48561738 Eh

Energy Value Units
HF -1601.4856174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5966 0.9643 0.3499 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0555 -88.5390 -96.6629 -0.9537 -0.3623 -5.5610

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