GENERAL INFO

Title: Ethion_CONF209_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388472
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: -2933.10649933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 2.6257 -1.4388 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4642 -151.8512 -168.7506 -3.7378 16.1184 -1.9031

JOB |

Energies

Energy Value Units
SCF Done: -2933.10649933 Eh
Zero-point correction 0.323108 Eh
Thermal correction to Energy 0.349728 Eh
Thermal correction to Enthalpy 0.350672 Eh
Thermal correction to Gibbs Free Energy 0.262524 Eh
Sum of electronic and zero-point Energies -2932.783391 Eh
Sum of electronic and thermal Energies -2932.756772 Eh
Sum of electronic and thermal Enthalpies -2932.755828 Eh
Sum of electronic and thermal Free Energies -2932.843976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 2.6257 -1.4388 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4642 -151.8513 -168.7506 -3.7378 16.1184 -1.9031

JOB |

Energies

Energy Value Units
SCF Done: -2933.10649933 Eh

Energy Value Units
HF -2933.1064993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 2.6257 -1.4388 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4642 -151.8513 -168.7506 -3.7378 16.1184 -1.9031

JOB |

Energies

Energy Value Units
SCF Done: -2933.10649933 Eh

Energy Value Units
HF -2933.1064993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 2.6257 -1.4388 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4642 -151.8512 -168.7506 -3.7378 16.1184 -1.9031

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.23262578 Eh

Energy Value Units
HF -2933.2326258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6472 2.7743 -1.1999 3.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0541 -151.1695 -167.1246 -3.8618 15.8781 -1.7029

Report data Creative Commons License
This HTML file Creative Commons License