GENERAL INFO

Title: Ethion_CONF164_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388473
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: -2933.10686387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 2.7292 1.1336 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0473 -151.6988 -171.0206 -5.7715 -14.8805 1.4261

JOB |

Energies

Energy Value Units
SCF Done: -2933.10686387 Eh
Zero-point correction 0.322992 Eh
Thermal correction to Energy 0.349689 Eh
Thermal correction to Enthalpy 0.350633 Eh
Thermal correction to Gibbs Free Energy 0.261659 Eh
Sum of electronic and zero-point Energies -2932.783872 Eh
Sum of electronic and thermal Energies -2932.757175 Eh
Sum of electronic and thermal Enthalpies -2932.756231 Eh
Sum of electronic and thermal Free Energies -2932.845205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 2.7292 1.1336 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0473 -151.6988 -171.0206 -5.7715 -14.8805 1.4261

JOB |

Energies

Energy Value Units
SCF Done: -2933.10686387 Eh

Energy Value Units
HF -2933.1068639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 2.7292 1.1336 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0473 -151.6988 -171.0206 -5.7715 -14.8805 1.4261

JOB |

Energies

Energy Value Units
SCF Done: -2933.10686387 Eh

Energy Value Units
HF -2933.1068639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7295 2.7292 1.1336 3.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0473 -151.6988 -171.0206 -5.7715 -14.8805 1.4261

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.23260549 Eh

Energy Value Units
HF -2933.2326055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7097 2.8626 0.9070 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0752 -150.9868 -169.3045 -5.7653 -14.7186 1.2847

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