GENERAL INFO

Title: silthiofam_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423750
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: -1326.01536974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 -1.6524 -4.2148 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1937 -104.4814 -129.3283 -9.0788 -7.4762 -3.3919

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Energies

Energy Value Units
SCF Done: -1326.01536974 Eh
Zero-point correction 0.310556 Eh
Thermal correction to Energy 0.332945 Eh
Thermal correction to Enthalpy 0.333889 Eh
Thermal correction to Gibbs Free Energy 0.257524 Eh
Sum of electronic and zero-point Energies -1325.704814 Eh
Sum of electronic and thermal Energies -1325.682425 Eh
Sum of electronic and thermal Enthalpies -1325.681480 Eh
Sum of electronic and thermal Free Energies -1325.757846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 -1.6524 -4.2148 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1937 -104.4814 -129.3283 -9.0788 -7.4762 -3.3919

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536974 Eh

Energy Value Units
HF -1326.0153697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 -1.6524 -4.2148 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1937 -104.4814 -129.3283 -9.0788 -7.4762 -3.3919

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536974 Eh

Energy Value Units
HF -1326.0153697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 -1.6524 -4.2148 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1937 -104.4814 -129.3283 -9.0788 -7.4762 -3.3919

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1326.07315423 Eh

Energy Value Units
HF -1326.0731542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2997 -1.6422 -4.1538 4.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1627 -104.5759 -128.7401 -8.9793 -7.4728 -3.3137

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