GENERAL INFO

Title: Isoxathion_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388286
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: -1600.56900528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 7.3263 -6.0690 9.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7520 -129.2901 -142.9751 2.7310 16.8465 -0.9830

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Energies

Energy Value Units
SCF Done: -1600.56900528 Eh
Zero-point correction 0.277958 Eh
Thermal correction to Energy 0.298445 Eh
Thermal correction to Enthalpy 0.299390 Eh
Thermal correction to Gibbs Free Energy 0.224045 Eh
Sum of electronic and zero-point Energies -1600.291047 Eh
Sum of electronic and thermal Energies -1600.270560 Eh
Sum of electronic and thermal Enthalpies -1600.269616 Eh
Sum of electronic and thermal Free Energies -1600.344960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 7.3263 -6.0690 9.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7520 -129.2901 -142.9751 2.7310 16.8465 -0.9830

JOB |

Energies

Energy Value Units
SCF Done: -1600.56900528 Eh

Energy Value Units
HF -1600.5690053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 7.3263 -6.0690 9.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7520 -129.2901 -142.9751 2.7310 16.8465 -0.9830

JOB |

Energies

Energy Value Units
SCF Done: -1600.56900528 Eh

Energy Value Units
HF -1600.5690053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 7.3263 -6.0690 9.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7520 -129.2901 -142.9751 2.7310 16.8465 -0.9830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.66920842 Eh

Energy Value Units
HF -1600.6692084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4325 7.0337 -6.0867 9.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5125 -128.6311 -142.3016 2.9286 16.5024 -1.0463

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