GENERAL INFO

Title: Ethion_CONF283_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388461
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: -2933.11889453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8805 -0.5942 -0.0889 4.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8550 -152.6949 -149.2108 -10.5363 4.4364 -1.7244

JOB |

Energies

Energy Value Units
SCF Done: -2933.11889453 Eh
Zero-point correction 0.321899 Eh
Thermal correction to Energy 0.347878 Eh
Thermal correction to Enthalpy 0.348822 Eh
Thermal correction to Gibbs Free Energy 0.263687 Eh
Sum of electronic and zero-point Energies -2932.796996 Eh
Sum of electronic and thermal Energies -2932.771016 Eh
Sum of electronic and thermal Enthalpies -2932.770072 Eh
Sum of electronic and thermal Free Energies -2932.855208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8805 -0.5942 -0.0888 4.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8550 -152.6949 -149.2108 -10.5363 4.4364 -1.7244

JOB |

Energies

Energy Value Units
SCF Done: -2933.11889453 Eh

Energy Value Units
HF -2933.1188945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8805 -0.5942 -0.0889 4.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8550 -152.6949 -149.2108 -10.5363 4.4364 -1.7244

JOB |

Energies

Energy Value Units
SCF Done: -2933.11889453 Eh

Energy Value Units
HF -2933.1188945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8805 -0.5942 -0.0889 4.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8550 -152.6949 -149.2108 -10.5363 4.4364 -1.7244

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.24241326 Eh

Energy Value Units
HF -2933.2424133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0270 -0.3137 -0.0038 5.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3573 -152.1291 -148.3209 -10.8814 3.9354 -1.6235

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