GENERAL INFO

Title: Sulfotep_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387856
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: -2172.63215819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5473 3.2707 -5.7824 6.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5288 -130.2178 -131.8364 -19.4954 5.0952 3.1510

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Energies

Energy Value Units
SCF Done: -2172.63215819 Eh
Zero-point correction 0.295725 Eh
Thermal correction to Energy 0.318760 Eh
Thermal correction to Enthalpy 0.319705 Eh
Thermal correction to Gibbs Free Energy 0.241095 Eh
Sum of electronic and zero-point Energies -2172.336434 Eh
Sum of electronic and thermal Energies -2172.313398 Eh
Sum of electronic and thermal Enthalpies -2172.312454 Eh
Sum of electronic and thermal Free Energies -2172.391064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5473 3.2707 -5.7824 6.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5288 -130.2178 -131.8364 -19.4954 5.0952 3.1510

JOB |

Energies

Energy Value Units
SCF Done: -2172.63215819 Eh

Energy Value Units
HF -2172.6321582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5473 3.2707 -5.7824 6.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5288 -130.2178 -131.8364 -19.4954 5.0952 3.1510

JOB |

Energies

Energy Value Units
SCF Done: -2172.63215819 Eh

Energy Value Units
HF -2172.6321582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5473 3.2707 -5.7824 6.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5288 -130.2178 -131.8364 -19.4954 5.0952 3.1510

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2172.75510141 Eh

Energy Value Units
HF -2172.7551014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4003 3.1633 -5.7923 6.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5586 -130.2164 -130.6471 -19.5230 4.5200 2.9390

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