GENERAL INFO

Title: Famphur_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388436
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: -1959.66685570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5300 3.3170 8.0587 9.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7222 -119.6143 -130.6269 8.5236 3.6052 -3.6808

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Energies

Energy Value Units
SCF Done: -1959.66685570 Eh
Zero-point correction 0.266447 Eh
Thermal correction to Energy 0.287820 Eh
Thermal correction to Enthalpy 0.288765 Eh
Thermal correction to Gibbs Free Energy 0.214779 Eh
Sum of electronic and zero-point Energies -1959.400408 Eh
Sum of electronic and thermal Energies -1959.379035 Eh
Sum of electronic and thermal Enthalpies -1959.378091 Eh
Sum of electronic and thermal Free Energies -1959.452076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5300 3.3170 8.0587 9.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7222 -119.6143 -130.6269 8.5236 3.6052 -3.6808

JOB |

Energies

Energy Value Units
SCF Done: -1959.66685570 Eh

Energy Value Units
HF -1959.6668557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5300 3.3170 8.0587 9.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7222 -119.6143 -130.6269 8.5236 3.6052 -3.6808

JOB |

Energies

Energy Value Units
SCF Done: -1959.66685570 Eh

Energy Value Units
HF -1959.6668557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5300 3.3170 8.0587 9.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7222 -119.6143 -130.6269 8.5236 3.6052 -3.6808

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1959.81519213 Eh

Energy Value Units
HF -1959.8151921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2082 3.2683 7.7945 9.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8865 -119.0374 -129.5065 8.2909 3.6969 -3.5465

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