GENERAL INFO

Title: Fenamiphos_CONF650_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388415
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: -1529.02455373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8723 1.3670 6.9131 7.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6989 -128.6858 -131.7232 -1.6775 31.7695 -0.1927

JOB |

Energies

Energy Value Units
SCF Done: -1529.02455373 Eh
Zero-point correction 0.338242 Eh
Thermal correction to Energy 0.360745 Eh
Thermal correction to Enthalpy 0.361689 Eh
Thermal correction to Gibbs Free Energy 0.284583 Eh
Sum of electronic and zero-point Energies -1528.686312 Eh
Sum of electronic and thermal Energies -1528.663809 Eh
Sum of electronic and thermal Enthalpies -1528.662864 Eh
Sum of electronic and thermal Free Energies -1528.739971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8723 1.3670 6.9131 7.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6989 -128.6858 -131.7232 -1.6775 31.7695 -0.1927

JOB |

Energies

Energy Value Units
SCF Done: -1529.02455373 Eh

Energy Value Units
HF -1529.0245537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8723 1.3670 6.9131 7.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6989 -128.6858 -131.7232 -1.6775 31.7695 -0.1927

JOB |

Energies

Energy Value Units
SCF Done: -1529.02455373 Eh

Energy Value Units
HF -1529.0245537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8723 1.3670 6.9131 7.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6989 -128.6858 -131.7232 -1.6775 31.7695 -0.1927

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.12087479 Eh

Energy Value Units
HF -1529.1208748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6573 1.1987 6.7914 7.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8126 -127.9405 -131.3616 -1.8833 31.0000 -0.1576

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