GENERAL INFO

Title: Isoxathion_CONF155_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388288
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1600.57549527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6718 -2.1964 -3.6195 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6102 -119.1287 -144.6053 4.4289 -14.0061 5.4944

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Energies

Energy Value Units
SCF Done: -1600.57549527 Eh
Zero-point correction 0.277999 Eh
Thermal correction to Energy 0.298561 Eh
Thermal correction to Enthalpy 0.299505 Eh
Thermal correction to Gibbs Free Energy 0.223947 Eh
Sum of electronic and zero-point Energies -1600.297496 Eh
Sum of electronic and thermal Energies -1600.276934 Eh
Sum of electronic and thermal Enthalpies -1600.275990 Eh
Sum of electronic and thermal Free Energies -1600.351548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6718 -2.1964 -3.6195 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6102 -119.1287 -144.6053 4.4289 -14.0061 5.4944

JOB |

Energies

Energy Value Units
SCF Done: -1600.57549527 Eh

Energy Value Units
HF -1600.5754953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6718 -2.1964 -3.6195 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6102 -119.1287 -144.6053 4.4289 -14.0061 5.4944

JOB |

Energies

Energy Value Units
SCF Done: -1600.57549527 Eh

Energy Value Units
HF -1600.5754953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6718 -2.1964 -3.6195 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6102 -119.1287 -144.6053 4.4289 -14.0061 5.4944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.67607655 Eh

Energy Value Units
HF -1600.6760766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5185 -1.9948 -3.5833 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3801 -118.9781 -143.4970 4.5545 -13.7156 5.6425

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