GENERAL INFO

Title: Fenamiphos_CONF348_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388417
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H22NO3PS
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: -1529.02519800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8533 0.6173 7.6668 8.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0189 -121.2558 -142.0654 -18.5161 26.9244 0.3653

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Energies

Energy Value Units
SCF Done: -1529.02519800 Eh
Zero-point correction 0.338389 Eh
Thermal correction to Energy 0.360877 Eh
Thermal correction to Enthalpy 0.361821 Eh
Thermal correction to Gibbs Free Energy 0.285766 Eh
Sum of electronic and zero-point Energies -1528.686809 Eh
Sum of electronic and thermal Energies -1528.664321 Eh
Sum of electronic and thermal Enthalpies -1528.663377 Eh
Sum of electronic and thermal Free Energies -1528.739432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8533 0.6173 7.6667 8.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0189 -121.2558 -142.0654 -18.5161 26.9244 0.3653

JOB |

Energies

Energy Value Units
SCF Done: -1529.02519800 Eh

Energy Value Units
HF -1529.025198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8533 0.6173 7.6668 8.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0189 -121.2558 -142.0654 -18.5161 26.9244 0.3653

JOB |

Energies

Energy Value Units
SCF Done: -1529.02519800 Eh

Energy Value Units
HF -1529.025198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8533 0.6173 7.6668 8.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0189 -121.2558 -142.0654 -18.5161 26.9244 0.3653

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1529.12168930 Eh

Energy Value Units
HF -1529.1216893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8205 0.4941 7.4296 8.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1091 -120.8426 -141.0879 -18.3418 26.3940 0.5573

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