GENERAL INFO

Title: Ethion_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388460
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: -2933.11915224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6154 4.7127 -2.0441 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9861 -147.5930 -172.8835 -7.4876 21.6065 0.3739

JOB |

Energies

Energy Value Units
SCF Done: -2933.11915224 Eh
Zero-point correction 0.322282 Eh
Thermal correction to Energy 0.348913 Eh
Thermal correction to Enthalpy 0.349858 Eh
Thermal correction to Gibbs Free Energy 0.262588 Eh
Sum of electronic and zero-point Energies -2932.796870 Eh
Sum of electronic and thermal Energies -2932.770239 Eh
Sum of electronic and thermal Enthalpies -2932.769295 Eh
Sum of electronic and thermal Free Energies -2932.856564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6154 4.7127 -2.0441 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9861 -147.5930 -172.8835 -7.4876 21.6065 0.3738

JOB |

Energies

Energy Value Units
SCF Done: -2933.11915224 Eh

Energy Value Units
HF -2933.1191522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6154 4.7127 -2.0441 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9861 -147.5930 -172.8835 -7.4876 21.6065 0.3739

JOB |

Energies

Energy Value Units
SCF Done: -2933.11915224 Eh

Energy Value Units
HF -2933.1191522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6154 4.7127 -2.0441 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9861 -147.5930 -172.8835 -7.4876 21.6065 0.3739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.24202577 Eh

Energy Value Units
HF -2933.2420258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 4.9360 -1.7383 5.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4061 -146.9548 -171.3295 -7.5682 21.6982 0.4339

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