GENERAL INFO

Title: Isoxathion_CONF138_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388284
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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: -1600.56848561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4846 -8.1740 -0.1600 8.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8521 -133.9616 -144.0413 3.5428 9.6326 3.1768

JOB |

Energies

Energy Value Units
SCF Done: -1600.56848561 Eh
Zero-point correction 0.278216 Eh
Thermal correction to Energy 0.298561 Eh
Thermal correction to Enthalpy 0.299505 Eh
Thermal correction to Gibbs Free Energy 0.225526 Eh
Sum of electronic and zero-point Energies -1600.290269 Eh
Sum of electronic and thermal Energies -1600.269925 Eh
Sum of electronic and thermal Enthalpies -1600.268980 Eh
Sum of electronic and thermal Free Energies -1600.342959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4846 -8.1740 -0.1600 8.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8521 -133.9616 -144.0413 3.5428 9.6326 3.1768

JOB |

Energies

Energy Value Units
SCF Done: -1600.56848561 Eh

Energy Value Units
HF -1600.5684856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4846 -8.1740 -0.1600 8.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8521 -133.9616 -144.0413 3.5428 9.6326 3.1768

JOB |

Energies

Energy Value Units
SCF Done: -1600.56848561 Eh

Energy Value Units
HF -1600.5684856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4846 -8.1740 -0.1600 8.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8521 -133.9616 -144.0413 3.5428 9.6326 3.1768

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1600.66919110 Eh

Energy Value Units
HF -1600.6691911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4926 -8.0476 -0.3490 8.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4495 -133.2340 -142.9272 3.5976 9.9461 2.6406

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