GENERAL INFO

Title: Ethion_CONF209_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388462
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: -2933.11996984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 4.1380 3.1699 5.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8487 -145.4790 -174.2393 5.2672 23.0184 -0.6471

JOB |

Energies

Energy Value Units
SCF Done: -2933.11996984 Eh
Zero-point correction 0.322141 Eh
Thermal correction to Energy 0.348914 Eh
Thermal correction to Enthalpy 0.349858 Eh
Thermal correction to Gibbs Free Energy 0.261125 Eh
Sum of electronic and zero-point Energies -2932.797829 Eh
Sum of electronic and thermal Energies -2932.771056 Eh
Sum of electronic and thermal Enthalpies -2932.770112 Eh
Sum of electronic and thermal Free Energies -2932.858845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 4.1380 3.1699 5.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8487 -145.4790 -174.2393 5.2672 23.0184 -0.6471

JOB |

Energies

Energy Value Units
SCF Done: -2933.11996984 Eh

Energy Value Units
HF -2933.1199698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 4.1380 3.1699 5.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8487 -145.4790 -174.2393 5.2672 23.0184 -0.6471

JOB |

Energies

Energy Value Units
SCF Done: -2933.11996984 Eh

Energy Value Units
HF -2933.1199698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 4.1380 3.1699 5.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8487 -145.4790 -174.2393 5.2672 23.0184 -0.6471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.24338604 Eh

Energy Value Units
HF -2933.243386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8059 4.3613 2.8120 5.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8507 -145.0038 -172.6112 5.5345 23.0924 -0.7696

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