GENERAL INFO

Title: Demeton-S-methyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388598
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: -1601.40866473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9443 -1.6569 2.2785 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2616 -99.0991 -91.9782 -5.8403 3.7696 4.4852

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Energies

Energy Value Units
SCF Done: -1601.40866473 Eh
Zero-point correction 0.216285 Eh
Thermal correction to Energy 0.233404 Eh
Thermal correction to Enthalpy 0.234348 Eh
Thermal correction to Gibbs Free Energy 0.168380 Eh
Sum of electronic and zero-point Energies -1601.192380 Eh
Sum of electronic and thermal Energies -1601.175261 Eh
Sum of electronic and thermal Enthalpies -1601.174316 Eh
Sum of electronic and thermal Free Energies -1601.240285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9443 -1.6569 2.2785 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2615 -99.0991 -91.9782 -5.8403 3.7696 4.4852

JOB |

Energies

Energy Value Units
SCF Done: -1601.40866473 Eh

Energy Value Units
HF -1601.4086647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9443 -1.6569 2.2785 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2616 -99.0991 -91.9782 -5.8403 3.7696 4.4852

JOB |

Energies

Energy Value Units
SCF Done: -1601.40866473 Eh

Energy Value Units
HF -1601.4086647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9443 -1.6569 2.2785 4.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2616 -99.0991 -91.9782 -5.8403 3.7696 4.4852

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1601.48668433 Eh

Energy Value Units
HF -1601.4866843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8867 -1.5083 2.3602 4.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7862 -98.2804 -91.6306 -5.7052 4.1298 4.4425

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