GENERAL INFO

Title: Azamethiphos_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388826
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: -2034.79274478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1242 3.1379 -0.2280 6.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1075 -150.8115 -119.8025 12.5187 2.3083 -1.0535

JOB |

Energies

Energy Value Units
SCF Done: -2034.79274478 Eh
Zero-point correction 0.199739 Eh
Thermal correction to Energy 0.218988 Eh
Thermal correction to Enthalpy 0.219932 Eh
Thermal correction to Gibbs Free Energy 0.148621 Eh
Sum of electronic and zero-point Energies -2034.593006 Eh
Sum of electronic and thermal Energies -2034.573757 Eh
Sum of electronic and thermal Enthalpies -2034.572813 Eh
Sum of electronic and thermal Free Energies -2034.644124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1242 3.1379 -0.2280 6.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1075 -150.8115 -119.8025 12.5187 2.3083 -1.0535

JOB |

Energies

Energy Value Units
SCF Done: -2034.79274478 Eh

Energy Value Units
HF -2034.7927448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1242 3.1379 -0.2280 6.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1075 -150.8115 -119.8025 12.5187 2.3083 -1.0535

JOB |

Energies

Energy Value Units
SCF Done: -2034.79274478 Eh

Energy Value Units
HF -2034.7927448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1242 3.1379 -0.2280 6.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1075 -150.8115 -119.8025 12.5187 2.3083 -1.0535

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.89902176 Eh

Energy Value Units
HF -2034.8990218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9784 3.2833 -0.1113 5.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6544 -149.7371 -119.1401 12.2538 2.6347 -1.2270

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