GENERAL INFO

Title: Ethion_CONF282_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388471
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: -2933.10784235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 -0.8583 0.7911 1.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9601 -157.6426 -163.4873 5.8417 14.0093 -1.0892

JOB |

Energies

Energy Value Units
SCF Done: -2933.10784235 Eh
Zero-point correction 0.323382 Eh
Thermal correction to Energy 0.350017 Eh
Thermal correction to Enthalpy 0.350962 Eh
Thermal correction to Gibbs Free Energy 0.263711 Eh
Sum of electronic and zero-point Energies -2932.784461 Eh
Sum of electronic and thermal Energies -2932.757825 Eh
Sum of electronic and thermal Enthalpies -2932.756881 Eh
Sum of electronic and thermal Free Energies -2932.844132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 -0.8583 0.7911 1.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9601 -157.6426 -163.4873 5.8417 14.0093 -1.0892

JOB |

Energies

Energy Value Units
SCF Done: -2933.10784235 Eh

Energy Value Units
HF -2933.1078424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 -0.8583 0.7911 1.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9601 -157.6426 -163.4873 5.8417 14.0093 -1.0892

JOB |

Energies

Energy Value Units
SCF Done: -2933.10784235 Eh

Energy Value Units
HF -2933.1078424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 -0.8583 0.7911 1.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9601 -157.6426 -163.4873 5.8417 14.0093 -1.0892

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2933.23422491 Eh

Energy Value Units
HF -2933.2342249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4802 -1.1362 0.7999 1.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0587 -156.4732 -162.3413 5.6431 14.1511 -1.0224

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