GENERAL INFO

Title: silthiofam_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423749
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

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Energies

Energy Value Units
SCF Done: -1326.01380201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6095 -1.3191 -4.5157 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2055 -106.1134 -124.2171 -6.2184 -8.0803 -2.4616

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Energies

Energy Value Units
SCF Done: -1326.01380201 Eh
Zero-point correction 0.310650 Eh
Thermal correction to Energy 0.333095 Eh
Thermal correction to Enthalpy 0.334039 Eh
Thermal correction to Gibbs Free Energy 0.257541 Eh
Sum of electronic and zero-point Energies -1325.703152 Eh
Sum of electronic and thermal Energies -1325.680707 Eh
Sum of electronic and thermal Enthalpies -1325.679763 Eh
Sum of electronic and thermal Free Energies -1325.756261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6095 -1.3191 -4.5157 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2055 -106.1134 -124.2171 -6.2184 -8.0803 -2.4616

JOB |

Energies

Energy Value Units
SCF Done: -1326.01380201 Eh

Energy Value Units
HF -1326.013802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6095 -1.3191 -4.5157 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2055 -106.1134 -124.2171 -6.2184 -8.0803 -2.4616

JOB |

Energies

Energy Value Units
SCF Done: -1326.01380201 Eh

Energy Value Units
HF -1326.013802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6095 -1.3191 -4.5157 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2055 -106.1134 -124.2171 -6.2184 -8.0803 -2.4616

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1326.07149187 Eh

Energy Value Units
HF -1326.0714919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5909 -1.3151 -4.4555 4.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2246 -106.1959 -123.6901 -6.1605 -8.0612 -2.3662

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