GENERAL INFO

Title: Ethion_CONF161_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388464
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H22O4P2S4
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: -2933.11970197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9115 4.6600 -1.8649 5.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2883 -148.1966 -172.4197 -8.3922 20.9770 9.9172

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Energies

Energy Value Units
SCF Done: -2933.11970197 Eh
Zero-point correction 0.321956 Eh
Thermal correction to Energy 0.348793 Eh
Thermal correction to Enthalpy 0.349737 Eh
Thermal correction to Gibbs Free Energy 0.261122 Eh
Sum of electronic and zero-point Energies -2932.797746 Eh
Sum of electronic and thermal Energies -2932.770909 Eh
Sum of electronic and thermal Enthalpies -2932.769965 Eh
Sum of electronic and thermal Free Energies -2932.858580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9115 4.6600 -1.8649 5.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2883 -148.1966 -172.4197 -8.3922 20.9770 9.9172

JOB |

Energies

Energy Value Units
SCF Done: -2933.11970197 Eh

Energy Value Units
HF -2933.119702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9115 4.6600 -1.8649 5.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2883 -148.1966 -172.4197 -8.3922 20.9770 9.9172

JOB |

Energies

Energy Value Units
SCF Done: -2933.11970197 Eh

Energy Value Units
HF -2933.119702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9115 4.6600 -1.8649 5.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2883 -148.1966 -172.4197 -8.3922 20.9770 9.9172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.24262799 Eh

Energy Value Units
HF -2933.242628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7956 4.8250 -1.4863 5.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6377 -147.6690 -170.7768 -8.6430 21.0671 9.6961

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