GENERAL INFO

Title: Thiometon_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387767
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
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: -1924.35781026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 -1.0742 -0.1649 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8703 -102.8630 -102.0471 -2.2774 -1.0637 -7.8927

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Energies

Energy Value Units
SCF Done: -1924.35781026 Eh
Zero-point correction 0.213941 Eh
Thermal correction to Energy 0.231599 Eh
Thermal correction to Enthalpy 0.232543 Eh
Thermal correction to Gibbs Free Energy 0.164795 Eh
Sum of electronic and zero-point Energies -1924.143869 Eh
Sum of electronic and thermal Energies -1924.126211 Eh
Sum of electronic and thermal Enthalpies -1924.125267 Eh
Sum of electronic and thermal Free Energies -1924.193016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 -1.0742 -0.1649 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8703 -102.8630 -102.0471 -2.2774 -1.0637 -7.8927

JOB |

Energies

Energy Value Units
SCF Done: -1924.35781026 Eh

Energy Value Units
HF -1924.3578103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 -1.0742 -0.1649 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8703 -102.8630 -102.0471 -2.2774 -1.0637 -7.8927

JOB |

Energies

Energy Value Units
SCF Done: -1924.35781026 Eh

Energy Value Units
HF -1924.3578103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3259 -1.0742 -0.1649 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8703 -102.8630 -102.0471 -2.2774 -1.0637 -7.8927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1924.43000097 Eh

Energy Value Units
HF -1924.430001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 -0.9165 0.0429 2.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0588 -102.3596 -101.3924 -2.6001 -1.5645 -7.6201

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