GENERAL INFO

Title: Famphur_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388437
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H16NO5PS2
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: -1959.66678953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7677 -3.1275 2.0213 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3252 -119.8189 -140.5049 10.9218 -46.2226 3.1437

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Energies

Energy Value Units
SCF Done: -1959.66678953 Eh
Zero-point correction 0.266508 Eh
Thermal correction to Energy 0.287962 Eh
Thermal correction to Enthalpy 0.288906 Eh
Thermal correction to Gibbs Free Energy 0.213863 Eh
Sum of electronic and zero-point Energies -1959.400282 Eh
Sum of electronic and thermal Energies -1959.378828 Eh
Sum of electronic and thermal Enthalpies -1959.377883 Eh
Sum of electronic and thermal Free Energies -1959.452927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7677 -3.1275 2.0213 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3252 -119.8189 -140.5049 10.9218 -46.2226 3.1437

JOB |

Energies

Energy Value Units
SCF Done: -1959.66678953 Eh

Energy Value Units
HF -1959.6667895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7677 -3.1275 2.0213 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3252 -119.8189 -140.5049 10.9218 -46.2226 3.1437

JOB |

Energies

Energy Value Units
SCF Done: -1959.66678953 Eh

Energy Value Units
HF -1959.6667895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7677 -3.1275 2.0213 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3252 -119.8189 -140.5049 10.9218 -46.2226 3.1437

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1959.81519693 Eh

Energy Value Units
HF -1959.8151969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5046 -2.9750 1.9173 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3057 -119.2318 -139.1532 10.6873 -45.0048 3.0929

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