GENERAL INFO

Title: Methamidophos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388244
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: -1026.01147193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 6.1460 -5.1823 8.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7389 -59.1508 -63.7253 0.0574 -9.7035 2.5954

JOB |

Energies

Energy Value Units
SCF Done: -1026.01147193 Eh
Zero-point correction 0.113387 Eh
Thermal correction to Energy 0.123467 Eh
Thermal correction to Enthalpy 0.124412 Eh
Thermal correction to Gibbs Free Energy 0.078221 Eh
Sum of electronic and zero-point Energies -1025.898085 Eh
Sum of electronic and thermal Energies -1025.888004 Eh
Sum of electronic and thermal Enthalpies -1025.887060 Eh
Sum of electronic and thermal Free Energies -1025.933251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 6.1460 -5.1823 8.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7389 -59.1508 -63.7253 0.0574 -9.7035 2.5954

JOB |

Energies

Energy Value Units
SCF Done: -1026.01147193 Eh

Energy Value Units
HF -1026.0114719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 6.1460 -5.1823 8.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7389 -59.1508 -63.7253 0.0574 -9.7035 2.5954

JOB |

Energies

Energy Value Units
SCF Done: -1026.01147193 Eh

Energy Value Units
HF -1026.0114719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 6.1460 -5.1823 8.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7389 -59.1508 -63.7253 0.0574 -9.7035 2.5954

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.06875328 Eh

Energy Value Units
HF -1026.0687533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2502 6.0567 -5.0171 7.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5618 -58.6346 -62.7256 -0.0142 -9.4751 2.8578

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