GENERAL INFO

Title: Disulfoton_CONF923_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388506
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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: -2003.03034119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1646 4.2492 2.7466 5.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8123 -115.1402 -106.8650 6.2717 -6.5707 -2.9497

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Energies

Energy Value Units
SCF Done: -2003.03034119 Eh
Zero-point correction 0.271437 Eh
Thermal correction to Energy 0.290987 Eh
Thermal correction to Enthalpy 0.291932 Eh
Thermal correction to Gibbs Free Energy 0.222083 Eh
Sum of electronic and zero-point Energies -2002.758904 Eh
Sum of electronic and thermal Energies -2002.739354 Eh
Sum of electronic and thermal Enthalpies -2002.738410 Eh
Sum of electronic and thermal Free Energies -2002.808259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1646 4.2492 2.7466 5.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8123 -115.1402 -106.8650 6.2717 -6.5707 -2.9497

JOB |

Energies

Energy Value Units
SCF Done: -2003.03034119 Eh

Energy Value Units
HF -2003.0303412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1646 4.2492 2.7466 5.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8123 -115.1402 -106.8650 6.2717 -6.5707 -2.9497

JOB |

Energies

Energy Value Units
SCF Done: -2003.03034119 Eh

Energy Value Units
HF -2003.0303412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1646 4.2492 2.7466 5.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8123 -115.1402 -106.8650 6.2717 -6.5707 -2.9497

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2003.10604304 Eh

Energy Value Units
HF -2003.106043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2909 4.2012 2.6330 5.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2630 -114.5586 -106.4614 6.1179 -6.4513 -2.7906

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