GENERAL INFO

Title: Azamethiphos_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388827
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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: -2034.79275681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 3.1514 -0.1935 5.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9506 -150.8330 -119.8681 12.5003 2.4328 -1.3795

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275681 Eh
Zero-point correction 0.199790 Eh
Thermal correction to Energy 0.218994 Eh
Thermal correction to Enthalpy 0.219938 Eh
Thermal correction to Gibbs Free Energy 0.149738 Eh
Sum of electronic and zero-point Energies -2034.592967 Eh
Sum of electronic and thermal Energies -2034.573763 Eh
Sum of electronic and thermal Enthalpies -2034.572819 Eh
Sum of electronic and thermal Free Energies -2034.643019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 3.1514 -0.1935 5.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9506 -150.8330 -119.8681 12.5003 2.4328 -1.3794

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275681 Eh

Energy Value Units
HF -2034.7927568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 3.1514 -0.1935 5.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9506 -150.8330 -119.8681 12.5003 2.4328 -1.3794

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275681 Eh

Energy Value Units
HF -2034.7927568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 3.1514 -0.1935 5.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9506 -150.8330 -119.8681 12.5003 2.4328 -1.3794

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.89901840 Eh

Energy Value Units
HF -2034.8990184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9553 3.2951 -0.0751 5.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5037 -149.7525 -119.2089 12.2340 2.7593 -1.5483

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