GENERAL INFO

Title: Oxazosulfyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352328
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: -2160.10945795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9685 -3.1013 2.3489 9.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5353 -161.4455 -178.9462 13.6023 -34.3737 15.3380

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Energies

Energy Value Units
SCF Done: -2160.10945795 Eh
Zero-point correction 0.253053 Eh
Thermal correction to Energy 0.277151 Eh
Thermal correction to Enthalpy 0.278095 Eh
Thermal correction to Gibbs Free Energy 0.196213 Eh
Sum of electronic and zero-point Energies -2159.856405 Eh
Sum of electronic and thermal Energies -2159.832307 Eh
Sum of electronic and thermal Enthalpies -2159.831363 Eh
Sum of electronic and thermal Free Energies -2159.913245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9685 -3.1013 2.3489 9.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5353 -161.4455 -178.9462 13.6023 -34.3737 15.3380

JOB |

Energies

Energy Value Units
SCF Done: -2160.10945795 Eh

Energy Value Units
HF -2160.109458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9685 -3.1013 2.3489 9.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5353 -161.4455 -178.9462 13.6023 -34.3737 15.3380

JOB |

Energies

Energy Value Units
SCF Done: -2160.10945795 Eh

Energy Value Units
HF -2160.109458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9685 -3.1013 2.3489 9.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5353 -161.4455 -178.9462 13.6023 -34.3737 15.3380

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2160.29729802 Eh

Energy Value Units
HF -2160.297298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8903 -3.0615 2.1835 9.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9766 -160.0707 -177.1934 12.9199 -33.0000 14.9549

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