GENERAL INFO

Title: Methamidophos_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388247
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: -1026.01139901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7371 -0.0013 -3.6106 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362

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Energies

Energy Value Units
SCF Done: -1026.01139901 Eh
Zero-point correction 0.113071 Eh
Thermal correction to Energy 0.123453 Eh
Thermal correction to Enthalpy 0.124397 Eh
Thermal correction to Gibbs Free Energy 0.076616 Eh
Sum of electronic and zero-point Energies -1025.898328 Eh
Sum of electronic and thermal Energies -1025.887946 Eh
Sum of electronic and thermal Enthalpies -1025.887002 Eh
Sum of electronic and thermal Free Energies -1025.934783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7371 -0.0013 -3.6106 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362

JOB |

Energies

Energy Value Units
SCF Done: -1026.01139901 Eh

Energy Value Units
HF -1026.011399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7371 -0.0013 -3.6106 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362

JOB |

Energies

Energy Value Units
SCF Done: -1026.01139901 Eh

Energy Value Units
HF -1026.011399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7371 -0.0013 -3.6106 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1026.06939619 Eh

Energy Value Units
HF -1026.0693962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 -0.0631 -3.6726 3.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0927 -46.6303 -65.3413 -2.5026 4.6117 -3.1163

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