GENERAL INFO

Title: silthiofam_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237135
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -1.6501 -4.2155 4.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1906 -104.4781 -129.3299 9.0702 7.4768 -3.3895

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536963 Eh
Zero-point correction 0.310555 Eh
Thermal correction to Energy 0.332945 Eh
Thermal correction to Enthalpy 0.333889 Eh
Thermal correction to Gibbs Free Energy 0.257517 Eh
Sum of electronic and zero-point Energies -1325.704815 Eh
Sum of electronic and thermal Energies -1325.682425 Eh
Sum of electronic and thermal Enthalpies -1325.681481 Eh
Sum of electronic and thermal Free Energies -1325.757853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -1.6501 -4.2155 4.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1906 -104.4780 -129.3299 9.0702 7.4768 -3.3895

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536963 Eh

Energy Value Units
HF -1326.0153696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -1.6501 -4.2155 4.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1906 -104.4781 -129.3299 9.0702 7.4768 -3.3895

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536963 Eh

Energy Value Units
HF -1326.0153696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -1.6501 -4.2155 4.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1906 -104.4781 -129.3299 9.0702 7.4768 -3.3895

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.07315460 Eh

Energy Value Units
HF -1326.0731546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 -1.6399 -4.1544 4.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1594 -104.5725 -128.7416 8.9709 7.4735 -3.3113

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