GENERAL INFO

Title: Ethion_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388470
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

JOB |

Energies

Energy Value Units
SCF Done: -2933.10686815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 3.3490 -0.5553 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5793 -153.2096 -169.4744 -6.9322 14.7038 0.9574

JOB |

Energies

Energy Value Units
SCF Done: -2933.10686815 Eh
Zero-point correction 0.323030 Eh
Thermal correction to Energy 0.349737 Eh
Thermal correction to Enthalpy 0.350681 Eh
Thermal correction to Gibbs Free Energy 0.261842 Eh
Sum of electronic and zero-point Energies -2932.783838 Eh
Sum of electronic and thermal Energies -2932.757131 Eh
Sum of electronic and thermal Enthalpies -2932.756187 Eh
Sum of electronic and thermal Free Energies -2932.845026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 3.3490 -0.5553 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5793 -153.2096 -169.4745 -6.9322 14.7038 0.9574

JOB |

Energies

Energy Value Units
SCF Done: -2933.10686815 Eh

Energy Value Units
HF -2933.1068682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 3.3490 -0.5553 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5793 -153.2096 -169.4744 -6.9322 14.7038 0.9574

JOB |

Energies

Energy Value Units
SCF Done: -2933.10686815 Eh

Energy Value Units
HF -2933.1068682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 3.3490 -0.5553 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5793 -153.2096 -169.4744 -6.9322 14.7038 0.9574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.23230076 Eh

Energy Value Units
HF -2933.2323008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9922 3.4406 -0.3372 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7491 -152.4191 -167.7836 -6.8912 14.5133 0.9753

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