GENERAL INFO

Title: Oxazosulfyl_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352323
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: -2160.11449448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1469 1.9491 11.3319 16.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0825 -162.6583 -178.0424 -4.6192 -14.7589 -14.1247

JOB |

Energies

Energy Value Units
SCF Done: -2160.11449448 Eh
Zero-point correction 0.253138 Eh
Thermal correction to Energy 0.277105 Eh
Thermal correction to Enthalpy 0.278049 Eh
Thermal correction to Gibbs Free Energy 0.197545 Eh
Sum of electronic and zero-point Energies -2159.861356 Eh
Sum of electronic and thermal Energies -2159.837390 Eh
Sum of electronic and thermal Enthalpies -2159.836445 Eh
Sum of electronic and thermal Free Energies -2159.916949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1469 1.9491 11.3319 16.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0825 -162.6583 -178.0424 -4.6192 -14.7589 -14.1247

JOB |

Energies

Energy Value Units
SCF Done: -2160.11449448 Eh

Energy Value Units
HF -2160.1144945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1469 1.9491 11.3319 16.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0825 -162.6583 -178.0424 -4.6192 -14.7589 -14.1247

JOB |

Energies

Energy Value Units
SCF Done: -2160.11449448 Eh

Energy Value Units
HF -2160.1144945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1469 1.9491 11.3319 16.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0825 -162.6583 -178.0424 -4.6192 -14.7589 -14.1247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.30166461 Eh

Energy Value Units
HF -2160.3016646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0455 1.7873 10.9776 16.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9522 -161.4440 -176.1879 -4.6322 -14.1462 -13.6779

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