GENERAL INFO

Title: Azamethiphos_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388829
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: -2034.79275696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1010 3.1475 -0.1905 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9442 -150.8242 -119.8740 -12.4994 -2.4418 -1.3913

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275696 Eh
Zero-point correction 0.199779 Eh
Thermal correction to Energy 0.218990 Eh
Thermal correction to Enthalpy 0.219935 Eh
Thermal correction to Gibbs Free Energy 0.149671 Eh
Sum of electronic and zero-point Energies -2034.592978 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 -2034.643086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1010 3.1475 -0.1905 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9442 -150.8242 -119.8740 -12.4994 -2.4418 -1.3913

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275696 Eh

Energy Value Units
HF -2034.792757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1010 3.1475 -0.1905 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9442 -150.8242 -119.8740 -12.4994 -2.4419 -1.3913

JOB |

Energies

Energy Value Units
SCF Done: -2034.79275696 Eh

Energy Value Units
HF -2034.792757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1010 3.1475 -0.1905 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9442 -150.8242 -119.8740 -12.4994 -2.4419 -1.3913

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.89901872 Eh

Energy Value Units
HF -2034.8990187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9558 3.2914 -0.0721 5.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4990 -149.7437 -119.2145 -12.2335 -2.7682 -1.5600

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