GENERAL INFO

Title: Dimethoate_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388557
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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: -1616.25529861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1915 2.7522 0.4998 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2248 -88.8556 -94.0520 18.0619 -18.1138 4.8567

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Energies

Energy Value Units
SCF Done: -1616.25529861 Eh
Zero-point correction 0.183620 Eh
Thermal correction to Energy 0.199766 Eh
Thermal correction to Enthalpy 0.200710 Eh
Thermal correction to Gibbs Free Energy 0.138474 Eh
Sum of electronic and zero-point Energies -1616.071679 Eh
Sum of electronic and thermal Energies -1616.055532 Eh
Sum of electronic and thermal Enthalpies -1616.054588 Eh
Sum of electronic and thermal Free Energies -1616.116825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1915 2.7522 0.4998 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2248 -88.8556 -94.0520 18.0619 -18.1138 4.8567

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Energies

Energy Value Units
SCF Done: -1616.25529861 Eh

Energy Value Units
HF -1616.2552986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1915 2.7522 0.4998 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2248 -88.8556 -94.0520 18.0619 -18.1138 4.8567

JOB |

Energies

Energy Value Units
SCF Done: -1616.25529861 Eh

Energy Value Units
HF -1616.2552986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1915 2.7522 0.4998 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2248 -88.8556 -94.0520 18.0619 -18.1138 4.8567

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1616.32832319 Eh

Energy Value Units
HF -1616.3283232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2335 2.5545 0.4816 3.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7132 -88.3510 -93.3683 18.0197 -17.8168 4.8020

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