GENERAL INFO

Title: Isoxathion_CONF165_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388282
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: -1600.56724661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2133 -1.5597 -0.9919 6.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3680 -118.5058 -133.1728 10.4048 6.6603 -6.2450

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Energies

Energy Value Units
SCF Done: -1600.56724661 Eh
Zero-point correction 0.277548 Eh
Thermal correction to Energy 0.297266 Eh
Thermal correction to Enthalpy 0.298210 Eh
Thermal correction to Gibbs Free Energy 0.225870 Eh
Sum of electronic and zero-point Energies -1600.289699 Eh
Sum of electronic and thermal Energies -1600.269981 Eh
Sum of electronic and thermal Enthalpies -1600.269036 Eh
Sum of electronic and thermal Free Energies -1600.341376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2133 -1.5596 -0.9919 6.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3681 -118.5058 -133.1728 10.4048 6.6603 -6.2450

JOB |

Energies

Energy Value Units
SCF Done: -1600.56724661 Eh

Energy Value Units
HF -1600.5672466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2133 -1.5597 -0.9919 6.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3680 -118.5058 -133.1728 10.4048 6.6603 -6.2450

JOB |

Energies

Energy Value Units
SCF Done: -1600.56724661 Eh

Energy Value Units
HF -1600.5672466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2133 -1.5597 -0.9919 6.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3680 -118.5058 -133.1728 10.4048 6.6603 -6.2450

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1600.66751235 Eh

Energy Value Units
HF -1600.6675124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1460 -1.3829 -0.8320 6.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6767 -118.5037 -132.0093 10.5303 6.9469 -5.9159

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