GENERAL INFO

Title: Oxazosulfyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352327
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

JOB |

Energies

Energy Value Units
SCF Done: -2160.10851008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6405 -2.9812 2.0851 9.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7833 -161.7763 -176.5596 16.8092 -33.3024 15.4678

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Energies

Energy Value Units
SCF Done: -2160.10851008 Eh
Zero-point correction 0.253110 Eh
Thermal correction to Energy 0.277244 Eh
Thermal correction to Enthalpy 0.278189 Eh
Thermal correction to Gibbs Free Energy 0.196448 Eh
Sum of electronic and zero-point Energies -2159.855400 Eh
Sum of electronic and thermal Energies -2159.831266 Eh
Sum of electronic and thermal Enthalpies -2159.830322 Eh
Sum of electronic and thermal Free Energies -2159.912062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6405 -2.9812 2.0851 9.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7833 -161.7763 -176.5596 16.8092 -33.3024 15.4678

JOB |

Energies

Energy Value Units
SCF Done: -2160.10851008 Eh

Energy Value Units
HF -2160.1085101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6405 -2.9812 2.0851 9.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7833 -161.7763 -176.5596 16.8092 -33.3024 15.4678

JOB |

Energies

Energy Value Units
SCF Done: -2160.10851008 Eh

Energy Value Units
HF -2160.1085101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6405 -2.9812 2.0851 9.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7833 -161.7763 -176.5596 16.8092 -33.3024 15.4678

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2160.29646377 Eh

Energy Value Units
HF -2160.2964638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5739 -2.9403 1.9270 9.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1612 -160.4349 -174.8682 16.0202 -32.0157 15.0507

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