GENERAL INFO

Title: Fenamiphos_CONF643_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388416
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: -1529.02455340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8716 1.3703 6.9084 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6916 -128.6852 -131.7206 -1.6566 31.7518 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -1529.02455340 Eh
Zero-point correction 0.338245 Eh
Thermal correction to Energy 0.360748 Eh
Thermal correction to Enthalpy 0.361692 Eh
Thermal correction to Gibbs Free Energy 0.284594 Eh
Sum of electronic and zero-point Energies -1528.686308 Eh
Sum of electronic and thermal Energies -1528.663806 Eh
Sum of electronic and thermal Enthalpies -1528.662861 Eh
Sum of electronic and thermal Free Energies -1528.739959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8716 1.3703 6.9084 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6916 -128.6852 -131.7206 -1.6566 31.7518 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -1529.02455340 Eh

Energy Value Units
HF -1529.0245534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8716 1.3703 6.9084 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6916 -128.6852 -131.7206 -1.6566 31.7518 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -1529.02455340 Eh

Energy Value Units
HF -1529.0245534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8716 1.3703 6.9084 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6916 -128.6852 -131.7206 -1.6566 31.7518 -0.1905

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.12087494 Eh

Energy Value Units
HF -1529.1208749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6566 1.2019 6.7869 7.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8052 -127.9400 -131.3590 -1.8628 30.9828 -0.1561

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