GENERAL INFO

Title: Methamidophos_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388243
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: -1026.01176647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 -6.8374 5.3481 8.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3392 -63.0513 -53.3669 -3.9492 -2.1762 2.5237

JOB |

Energies

Energy Value Units
SCF Done: -1026.01176647 Eh
Zero-point correction 0.113418 Eh
Thermal correction to Energy 0.123547 Eh
Thermal correction to Enthalpy 0.124491 Eh
Thermal correction to Gibbs Free Energy 0.077772 Eh
Sum of electronic and zero-point Energies -1025.898348 Eh
Sum of electronic and thermal Energies -1025.888219 Eh
Sum of electronic and thermal Enthalpies -1025.887275 Eh
Sum of electronic and thermal Free Energies -1025.933994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 -6.8374 5.3481 8.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3392 -63.0513 -53.3669 -3.9492 -2.1762 2.5237

JOB |

Energies

Energy Value Units
SCF Done: -1026.01176647 Eh

Energy Value Units
HF -1026.0117665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 -6.8374 5.3481 8.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3392 -63.0513 -53.3669 -3.9492 -2.1762 2.5237

JOB |

Energies

Energy Value Units
SCF Done: -1026.01176647 Eh

Energy Value Units
HF -1026.0117665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0394 -6.8374 5.3481 8.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3392 -63.0513 -53.3669 -3.9492 -2.1762 2.5237

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.06931208 Eh

Energy Value Units
HF -1026.0693121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0822 -6.8518 5.1792 8.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0488 -62.3042 -52.7931 -3.7807 -2.0635 2.5320

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