GENERAL INFO

Title: Azamethiphos_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388825
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: -2034.79275699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1005 3.1509 -0.1922 5.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9479 -150.8324 -119.8734 12.4991 2.4427 -1.3910

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275699 Eh
Zero-point correction 0.199787 Eh
Thermal correction to Energy 0.218991 Eh
Thermal correction to Enthalpy 0.219935 Eh
Thermal correction to Gibbs Free Energy 0.149762 Eh
Sum of electronic and zero-point Energies -2034.592970 Eh
Sum of electronic and thermal Energies -2034.573766 Eh
Sum of electronic and thermal Enthalpies -2034.572822 Eh
Sum of electronic and thermal Free Energies -2034.642995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1005 3.1509 -0.1922 5.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9478 -150.8324 -119.8734 12.4991 2.4427 -1.3910

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275699 Eh

Energy Value Units
HF -2034.792757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1005 3.1509 -0.1922 5.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9479 -150.8324 -119.8734 12.4991 2.4427 -1.3910

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275699 Eh

Energy Value Units
HF -2034.792757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1005 3.1509 -0.1922 5.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9479 -150.8324 -119.8734 12.4991 2.4427 -1.3910

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.89901460 Eh

Energy Value Units
HF -2034.8990146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9550 3.2946 -0.0737 5.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5010 -149.7521 -119.2140 12.2328 2.7690 -1.5597

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