GENERAL INFO

Title: silthiofam_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423753
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: -1326.01536935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3267 -1.6487 -4.2164 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2110 -104.4522 -129.3268 -9.0603 -7.4873 -3.3692

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Energies

Energy Value Units
SCF Done: -1326.01536935 Eh
Zero-point correction 0.310552 Eh
Thermal correction to Energy 0.332943 Eh
Thermal correction to Enthalpy 0.333887 Eh
Thermal correction to Gibbs Free Energy 0.257476 Eh
Sum of electronic and zero-point Energies -1325.704817 Eh
Sum of electronic and thermal Energies -1325.682426 Eh
Sum of electronic and thermal Enthalpies -1325.681482 Eh
Sum of electronic and thermal Free Energies -1325.757893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3267 -1.6487 -4.2164 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2110 -104.4522 -129.3268 -9.0603 -7.4873 -3.3692

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536935 Eh

Energy Value Units
HF -1326.0153694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3267 -1.6487 -4.2164 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2110 -104.4522 -129.3268 -9.0603 -7.4873 -3.3692

JOB |

Energies

Energy Value Units
SCF Done: -1326.01536935 Eh

Energy Value Units
HF -1326.0153694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3267 -1.6487 -4.2164 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2110 -104.4522 -129.3268 -9.0603 -7.4873 -3.3692

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1326.07315538 Eh

Energy Value Units
HF -1326.0731554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 -1.6385 -4.1553 4.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1800 -104.5469 -128.7383 -8.9610 -7.4837 -3.2912

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