GENERAL INFO

Title: silthiofam_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423744
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21NOSiS
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: -1326.00612779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 -4.5346 -4.7047 6.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3132 -101.7300 -124.8770 2.1467 -6.5176 2.7385

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Energies

Energy Value Units
SCF Done: -1326.00612779 Eh
Zero-point correction 0.310691 Eh
Thermal correction to Energy 0.332884 Eh
Thermal correction to Enthalpy 0.333828 Eh
Thermal correction to Gibbs Free Energy 0.259289 Eh
Sum of electronic and zero-point Energies -1325.695437 Eh
Sum of electronic and thermal Energies -1325.673244 Eh
Sum of electronic and thermal Enthalpies -1325.672300 Eh
Sum of electronic and thermal Free Energies -1325.746839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 -4.5346 -4.7047 6.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3132 -101.7300 -124.8770 2.1467 -6.5176 2.7385

JOB |

Energies

Energy Value Units
SCF Done: -1326.00612779 Eh

Energy Value Units
HF -1326.0061278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 -4.5346 -4.7047 6.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3132 -101.7300 -124.8770 2.1467 -6.5176 2.7385

JOB |

Energies

Energy Value Units
SCF Done: -1326.00612779 Eh

Energy Value Units
HF -1326.0061278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 -4.5346 -4.7047 6.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3132 -101.7300 -124.8770 2.1467 -6.5176 2.7385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.06383450 Eh

Energy Value Units
HF -1326.0638345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 -4.5255 -4.6558 6.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4067 -101.7695 -124.3541 2.0537 -6.4875 2.7733

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