GENERAL INFO

Title: Methamidophos_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388246
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C2H8NO2PS
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: -1026.01081789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 2.6331 3.5901 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2188 -56.5622 -63.3240 2.4089 -4.4392 -9.8229

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Energies

Energy Value Units
SCF Done: -1026.01081789 Eh
Zero-point correction 0.113423 Eh
Thermal correction to Energy 0.123610 Eh
Thermal correction to Enthalpy 0.124554 Eh
Thermal correction to Gibbs Free Energy 0.077349 Eh
Sum of electronic and zero-point Energies -1025.897395 Eh
Sum of electronic and thermal Energies -1025.887208 Eh
Sum of electronic and thermal Enthalpies -1025.886264 Eh
Sum of electronic and thermal Free Energies -1025.933469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 2.6331 3.5901 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2188 -56.5622 -63.3240 2.4089 -4.4392 -9.8229

JOB |

Energies

Energy Value Units
SCF Done: -1026.01081789 Eh

Energy Value Units
HF -1026.0108179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 2.6331 3.5901 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2188 -56.5622 -63.3240 2.4089 -4.4392 -9.8229

JOB |

Energies

Energy Value Units
SCF Done: -1026.01081789 Eh

Energy Value Units
HF -1026.0108179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7745 2.6331 3.5901 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2188 -56.5622 -63.3240 2.4089 -4.4392 -9.8229

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1026.06867198 Eh

Energy Value Units
HF -1026.068672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7253 2.6659 3.4778 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8969 -56.3577 -62.2390 2.3825 -4.2559 -9.5997

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