GENERAL INFO

Title: Isoxathion_CONF163_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388283
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: -1600.56726162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2144 -1.7403 -0.8133 6.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1521 -118.3618 -133.7100 -11.0519 -6.1863 -6.0726

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Energies

Energy Value Units
SCF Done: -1600.56726162 Eh
Zero-point correction 0.277634 Eh
Thermal correction to Energy 0.298224 Eh
Thermal correction to Enthalpy 0.299169 Eh
Thermal correction to Gibbs Free Energy 0.223780 Eh
Sum of electronic and zero-point Energies -1600.289628 Eh
Sum of electronic and thermal Energies -1600.269037 Eh
Sum of electronic and thermal Enthalpies -1600.268093 Eh
Sum of electronic and thermal Free Energies -1600.343482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2144 -1.7403 -0.8133 6.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1521 -118.3618 -133.7100 -11.0519 -6.1863 -6.0726

JOB |

Energies

Energy Value Units
SCF Done: -1600.56726162 Eh

Energy Value Units
HF -1600.5672616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2144 -1.7403 -0.8133 6.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1521 -118.3618 -133.7100 -11.0519 -6.1863 -6.0726

JOB |

Energies

Energy Value Units
SCF Done: -1600.56726162 Eh

Energy Value Units
HF -1600.5672616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2144 -1.7403 -0.8133 6.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1521 -118.3618 -133.7100 -11.0519 -6.1863 -6.0726

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.66751071 Eh

Energy Value Units
HF -1600.6675107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1480 -1.5554 -0.6638 6.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4758 -118.3640 -132.5312 -11.1633 -6.4685 -5.7439

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