GENERAL INFO

Title: Fenamiphos_CONF189_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388418
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: -1529.02417130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8751 6.0701 -1.6175 6.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154

JOB |

Energies

Energy Value Units
SCF Done: -1529.02417130 Eh
Zero-point correction 0.337852 Eh
Thermal correction to Energy 0.360637 Eh
Thermal correction to Enthalpy 0.361581 Eh
Thermal correction to Gibbs Free Energy 0.284024 Eh
Sum of electronic and zero-point Energies -1528.686319 Eh
Sum of electronic and thermal Energies -1528.663534 Eh
Sum of electronic and thermal Enthalpies -1528.662590 Eh
Sum of electronic and thermal Free Energies -1528.740147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8751 6.0701 -1.6175 6.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154

JOB |

Energies

Energy Value Units
SCF Done: -1529.02417130 Eh

Energy Value Units
HF -1529.0241713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8751 6.0701 -1.6175 6.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154

JOB |

Energies

Energy Value Units
SCF Done: -1529.02417130 Eh

Energy Value Units
HF -1529.0241713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8751 6.0701 -1.6175 6.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6447 -136.3129 -126.1883 19.4442 11.3224 1.4154

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.12104495 Eh

Energy Value Units
HF -1529.121045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8146 5.9633 -1.3566 6.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7577 -135.7397 -125.3972 19.1747 11.6167 1.1200

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