GENERAL INFO

Title: Oxazosulfyl_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352325
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: -2160.11636573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4145 -2.0742 7.2162 14.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8007 -170.3410 -171.6506 26.2869 23.9304 -16.1023

JOB |

Energies

Energy Value Units
SCF Done: -2160.11636573 Eh
Zero-point correction 0.253075 Eh
Thermal correction to Energy 0.277115 Eh
Thermal correction to Enthalpy 0.278059 Eh
Thermal correction to Gibbs Free Energy 0.196948 Eh
Sum of electronic and zero-point Energies -2159.863291 Eh
Sum of electronic and thermal Energies -2159.839250 Eh
Sum of electronic and thermal Enthalpies -2159.838306 Eh
Sum of electronic and thermal Free Energies -2159.919418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4145 -2.0742 7.2162 14.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8006 -170.3410 -171.6506 26.2869 23.9304 -16.1023

JOB |

Energies

Energy Value Units
SCF Done: -2160.11636573 Eh

Energy Value Units
HF -2160.1163657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4145 -2.0742 7.2162 14.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8007 -170.3410 -171.6506 26.2869 23.9304 -16.1023

JOB |

Energies

Energy Value Units
SCF Done: -2160.11636573 Eh

Energy Value Units
HF -2160.1163657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4145 -2.0742 7.2162 14.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8007 -170.3410 -171.6506 26.2869 23.9304 -16.1023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.30307487 Eh

Energy Value Units
HF -2160.3030749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2697 -2.0775 7.0103 14.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3584 -168.9520 -170.0343 25.2550 22.8078 -15.6001

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