GENERAL INFO

Title: Methamidophos_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388240
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1026.01369270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2586 2.8395 5.2233 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4013 -48.7188 -61.1257 -6.0778 1.5439 -6.4887

JOB |

Energies

Energy Value Units
SCF Done: -1026.01369270 Eh
Zero-point correction 0.113491 Eh
Thermal correction to Energy 0.123619 Eh
Thermal correction to Enthalpy 0.124564 Eh
Thermal correction to Gibbs Free Energy 0.077915 Eh
Sum of electronic and zero-point Energies -1025.900202 Eh
Sum of electronic and thermal Energies -1025.890073 Eh
Sum of electronic and thermal Enthalpies -1025.889129 Eh
Sum of electronic and thermal Free Energies -1025.935777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2586 2.8395 5.2233 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4014 -48.7188 -61.1257 -6.0778 1.5439 -6.4887

JOB |

Energies

Energy Value Units
SCF Done: -1026.01369270 Eh

Energy Value Units
HF -1026.0136927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2586 2.8395 5.2233 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4013 -48.7188 -61.1257 -6.0778 1.5439 -6.4887

JOB |

Energies

Energy Value Units
SCF Done: -1026.01369270 Eh

Energy Value Units
HF -1026.0136927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2586 2.8395 5.2233 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4013 -48.7188 -61.1257 -6.0778 1.5439 -6.4887

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.07127553 Eh

Energy Value Units
HF -1026.0712755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1538 2.8090 5.2644 7.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7305 -48.5380 -60.1319 -5.8492 1.3093 -6.2732

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