GENERAL INFO

Title: Isoxathion_CONF117_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388285
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: -1600.56912790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9153 1.2646 -5.9104 7.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4415 -114.6076 -141.1965 -0.3557 -0.0184 2.6365

JOB |

Energies

Energy Value Units
SCF Done: -1600.56912790 Eh
Zero-point correction 0.277896 Eh
Thermal correction to Energy 0.297479 Eh
Thermal correction to Enthalpy 0.298423 Eh
Thermal correction to Gibbs Free Energy 0.226327 Eh
Sum of electronic and zero-point Energies -1600.291232 Eh
Sum of electronic and thermal Energies -1600.271649 Eh
Sum of electronic and thermal Enthalpies -1600.270704 Eh
Sum of electronic and thermal Free Energies -1600.342801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9153 1.2646 -5.9104 7.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4415 -114.6076 -141.1965 -0.3557 -0.0185 2.6365

JOB |

Energies

Energy Value Units
SCF Done: -1600.56912790 Eh

Energy Value Units
HF -1600.5691279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9153 1.2646 -5.9104 7.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4415 -114.6076 -141.1965 -0.3557 -0.0184 2.6365

JOB |

Energies

Energy Value Units
SCF Done: -1600.56912790 Eh

Energy Value Units
HF -1600.5691279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9153 1.2646 -5.9104 7.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4415 -114.6076 -141.1965 -0.3557 -0.0184 2.6365

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.66992859 Eh

Energy Value Units
HF -1600.6699286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9795 1.2496 -5.8292 7.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8541 -114.7190 -139.7276 -0.3024 0.0117 2.4538

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