GENERAL INFO

Title: Oxazosulfyl_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352329
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11F3N2O5S2
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: -2160.10858332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7634 -1.9098 6.4164 13.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4331 -169.3103 -172.0554 24.6031 22.3669 -15.5501

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Energies

Energy Value Units
SCF Done: -2160.10858332 Eh
Zero-point correction 0.253468 Eh
Thermal correction to Energy 0.277354 Eh
Thermal correction to Enthalpy 0.278298 Eh
Thermal correction to Gibbs Free Energy 0.198090 Eh
Sum of electronic and zero-point Energies -2159.855116 Eh
Sum of electronic and thermal Energies -2159.831229 Eh
Sum of electronic and thermal Enthalpies -2159.830285 Eh
Sum of electronic and thermal Free Energies -2159.910493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7634 -1.9098 6.4164 13.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4331 -169.3103 -172.0554 24.6031 22.3669 -15.5501

JOB |

Energies

Energy Value Units
SCF Done: -2160.10858332 Eh

Energy Value Units
HF -2160.1085833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7634 -1.9098 6.4164 13.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4331 -169.3103 -172.0554 24.6031 22.3669 -15.5501

JOB |

Energies

Energy Value Units
SCF Done: -2160.10858332 Eh

Energy Value Units
HF -2160.1085833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7634 -1.9098 6.4164 13.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4331 -169.3103 -172.0554 24.6031 22.3669 -15.5501

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2160.29659222 Eh

Energy Value Units
HF -2160.2965922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6180 -1.9083 6.2135 13.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9512 -167.9168 -170.4335 23.6333 21.2667 -15.0670

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