GENERAL INFO

Title: Methamidophos_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388241
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: -1026.01077864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0294 2.8678 3.9887 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1945 -56.3157 -63.9062 2.6555 -4.6814 -10.0938

JOB |

Energies

Energy Value Units
SCF Done: -1026.01077864 Eh
Zero-point correction 0.113315 Eh
Thermal correction to Energy 0.123466 Eh
Thermal correction to Enthalpy 0.124410 Eh
Thermal correction to Gibbs Free Energy 0.077612 Eh
Sum of electronic and zero-point Energies -1025.897463 Eh
Sum of electronic and thermal Energies -1025.887313 Eh
Sum of electronic and thermal Enthalpies -1025.886369 Eh
Sum of electronic and thermal Free Energies -1025.933167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0294 2.8678 3.9887 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1945 -56.3157 -63.9062 2.6555 -4.6814 -10.0938

JOB |

Energies

Energy Value Units
SCF Done: -1026.01077864 Eh

Energy Value Units
HF -1026.0107786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0294 2.8678 3.9887 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1945 -56.3157 -63.9062 2.6555 -4.6814 -10.0938

JOB |

Energies

Energy Value Units
SCF Done: -1026.01077864 Eh

Energy Value Units
HF -1026.0107786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0294 2.8678 3.9887 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1945 -56.3157 -63.9062 2.6555 -4.6814 -10.0938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.06811298 Eh

Energy Value Units
HF -1026.068113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9719 2.9085 3.8706 5.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8711 -56.1020 -62.8037 2.6207 -4.5079 -9.8984

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