GENERAL INFO

Title: Fenamiphos_CONF181_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388419
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: -1529.02404018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0471 7.7994 -0.4874 8.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8354 -134.8156 -127.1760 -8.2334 -3.9756 -2.4471

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Energies

Energy Value Units
SCF Done: -1529.02404018 Eh
Zero-point correction 0.337758 Eh
Thermal correction to Energy 0.360552 Eh
Thermal correction to Enthalpy 0.361497 Eh
Thermal correction to Gibbs Free Energy 0.283993 Eh
Sum of electronic and zero-point Energies -1528.686283 Eh
Sum of electronic and thermal Energies -1528.663488 Eh
Sum of electronic and thermal Enthalpies -1528.662544 Eh
Sum of electronic and thermal Free Energies -1528.740047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0471 7.7994 -0.4874 8.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8354 -134.8156 -127.1760 -8.2334 -3.9756 -2.4471

JOB |

Energies

Energy Value Units
SCF Done: -1529.02404018 Eh

Energy Value Units
HF -1529.0240402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0471 7.7994 -0.4874 8.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8354 -134.8156 -127.1760 -8.2334 -3.9756 -2.4471

JOB |

Energies

Energy Value Units
SCF Done: -1529.02404018 Eh

Energy Value Units
HF -1529.0240402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0471 7.7994 -0.4874 8.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8354 -134.8156 -127.1760 -8.2334 -3.9756 -2.4471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.12091244 Eh

Energy Value Units
HF -1529.1209124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9844 7.6519 -0.6877 7.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9795 -134.2247 -126.3798 -8.1557 -3.4648 -2.1747

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