GENERAL INFO

Title: Ethion_CONF164_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388463
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: -2933.11960288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6009 3.6979 2.8296 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9413 -144.1340 -176.0036 -5.5844 -20.7678 2.9030

JOB |

Energies

Energy Value Units
SCF Done: -2933.11960288 Eh
Zero-point correction 0.322198 Eh
Thermal correction to Energy 0.348889 Eh
Thermal correction to Enthalpy 0.349833 Eh
Thermal correction to Gibbs Free Energy 0.261663 Eh
Sum of electronic and zero-point Energies -2932.797405 Eh
Sum of electronic and thermal Energies -2932.770714 Eh
Sum of electronic and thermal Enthalpies -2932.769769 Eh
Sum of electronic and thermal Free Energies -2932.857940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6009 3.6979 2.8296 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9413 -144.1340 -176.0036 -5.5844 -20.7678 2.9030

JOB |

Energies

Energy Value Units
SCF Done: -2933.11960288 Eh

Energy Value Units
HF -2933.1196029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6009 3.6979 2.8296 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9413 -144.1340 -176.0036 -5.5844 -20.7678 2.9030

JOB |

Energies

Energy Value Units
SCF Done: -2933.11960288 Eh

Energy Value Units
HF -2933.1196029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6009 3.6979 2.8296 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9413 -144.1340 -176.0036 -5.5844 -20.7678 2.9030

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.24262810 Eh

Energy Value Units
HF -2933.2426281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6086 3.9509 2.5270 4.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2528 -143.5465 -174.4359 -5.7353 -20.9591 2.7487

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