GENERAL INFO

Title: silthiofam_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423751
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: -1326.01410213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 1.7291 4.3769 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3441 -119.4551 -121.2025 8.4861 5.0220 -7.1383

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Energies

Energy Value Units
SCF Done: -1326.01410213 Eh
Zero-point correction 0.310676 Eh
Thermal correction to Energy 0.333039 Eh
Thermal correction to Enthalpy 0.333984 Eh
Thermal correction to Gibbs Free Energy 0.258588 Eh
Sum of electronic and zero-point Energies -1325.703426 Eh
Sum of electronic and thermal Energies -1325.681063 Eh
Sum of electronic and thermal Enthalpies -1325.680118 Eh
Sum of electronic and thermal Free Energies -1325.755514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 1.7291 4.3769 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3441 -119.4551 -121.2025 8.4861 5.0220 -7.1383

JOB |

Energies

Energy Value Units
SCF Done: -1326.01410213 Eh

Energy Value Units
HF -1326.0141021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 1.7291 4.3769 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3441 -119.4551 -121.2025 8.4861 5.0220 -7.1383

JOB |

Energies

Energy Value Units
SCF Done: -1326.01410213 Eh

Energy Value Units
HF -1326.0141021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 1.7291 4.3769 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3441 -119.4551 -121.2025 8.4861 5.0220 -7.1383

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1326.07188035 Eh

Energy Value Units
HF -1326.0718804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0476 1.6904 4.3320 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4925 -119.3554 -120.6471 8.3500 5.0460 -7.0906

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