GENERAL INFO

Title: Propetamphos_CONF158_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387923
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO4PS
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1488.69722954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 6.6456 0.9922 6.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4567 -117.8298 -126.4893 6.7352 13.4168 -2.8341

JOB |

Energies

Energy Value Units
SCF Done: -1488.69722954 Eh
Zero-point correction 0.302244 Eh
Thermal correction to Energy 0.324340 Eh
Thermal correction to Enthalpy 0.325284 Eh
Thermal correction to Gibbs Free Energy 0.247496 Eh
Sum of electronic and zero-point Energies -1488.394986 Eh
Sum of electronic and thermal Energies -1488.372889 Eh
Sum of electronic and thermal Enthalpies -1488.371945 Eh
Sum of electronic and thermal Free Energies -1488.449733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 6.6456 0.9922 6.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4567 -117.8298 -126.4893 6.7352 13.4168 -2.8341

JOB |

Energies

Energy Value Units
SCF Done: -1488.69722954 Eh

Energy Value Units
HF -1488.6972295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 6.6456 0.9922 6.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4567 -117.8298 -126.4893 6.7352 13.4168 -2.8341

JOB |

Energies

Energy Value Units
SCF Done: -1488.69722954 Eh

Energy Value Units
HF -1488.6972295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 6.6456 0.9922 6.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4567 -117.8298 -126.4893 6.7352 13.4168 -2.8341

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1488.78308100 Eh

Energy Value Units
HF -1488.783081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5024 6.4813 1.0751 6.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2779 -117.3179 -125.7778 6.2890 14.0195 -3.1419

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