GENERAL INFO

Title: Oxazosulfyl_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352322
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2160.11444528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8221 1.8835 8.1156 16.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444

JOB |

Energies

Energy Value Units
SCF Done: -2160.11444528 Eh
Zero-point correction 0.252794 Eh
Thermal correction to Energy 0.276900 Eh
Thermal correction to Enthalpy 0.277844 Eh
Thermal correction to Gibbs Free Energy 0.196233 Eh
Sum of electronic and zero-point Energies -2159.861652 Eh
Sum of electronic and thermal Energies -2159.837545 Eh
Sum of electronic and thermal Enthalpies -2159.836601 Eh
Sum of electronic and thermal Free Energies -2159.918213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8221 1.8835 8.1156 16.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444

JOB |

Energies

Energy Value Units
SCF Done: -2160.11444528 Eh

Energy Value Units
HF -2160.1144453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8221 1.8835 8.1156 16.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444

JOB |

Energies

Energy Value Units
SCF Done: -2160.11444528 Eh

Energy Value Units
HF -2160.1144453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8221 1.8835 8.1156 16.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0793 -171.9179 -170.5226 -23.9082 19.3406 14.2444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.30161576 Eh

Energy Value Units
HF -2160.3016158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6379 1.8933 7.8960 15.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0040 -170.5186 -168.8478 -22.9297 18.3898 13.7445

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