GENERAL INFO

Title: Sulfotep_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387858
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H20O5P2S2
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: -2172.63591466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3769 2.2227 4.6608 6.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8902 -139.3994 -130.2369 15.7749 2.0870 -0.1727

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Energies

Energy Value Units
SCF Done: -2172.63591466 Eh
Zero-point correction 0.295661 Eh
Thermal correction to Energy 0.318606 Eh
Thermal correction to Enthalpy 0.319551 Eh
Thermal correction to Gibbs Free Energy 0.241767 Eh
Sum of electronic and zero-point Energies -2172.340253 Eh
Sum of electronic and thermal Energies -2172.317308 Eh
Sum of electronic and thermal Enthalpies -2172.316364 Eh
Sum of electronic and thermal Free Energies -2172.394148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3769 2.2227 4.6608 6.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8902 -139.3994 -130.2369 15.7749 2.0870 -0.1727

JOB |

Energies

Energy Value Units
SCF Done: -2172.63591466 Eh

Energy Value Units
HF -2172.6359147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3769 2.2227 4.6608 6.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8902 -139.3994 -130.2369 15.7749 2.0870 -0.1727

JOB |

Energies

Energy Value Units
SCF Done: -2172.63591466 Eh

Energy Value Units
HF -2172.6359147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3769 2.2227 4.6608 6.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8902 -139.3994 -130.2369 15.7749 2.0870 -0.1727

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2172.75936181 Eh

Energy Value Units
HF -2172.7593618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4550 2.1179 4.6150 6.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2828 -139.2164 -128.9565 15.5991 1.4769 -0.0261

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