GENERAL INFO

Title: Oxazosulfyl_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352321
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: -2160.11623170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6544 1.3877 11.2556 15.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7951 -161.8213 -178.0053 -9.3905 -12.8189 -14.1745

JOB |

Energies

Energy Value Units
SCF Done: -2160.11623170 Eh
Zero-point correction 0.253090 Eh
Thermal correction to Energy 0.277126 Eh
Thermal correction to Enthalpy 0.278070 Eh
Thermal correction to Gibbs Free Energy 0.196653 Eh
Sum of electronic and zero-point Energies -2159.863141 Eh
Sum of electronic and thermal Energies -2159.839106 Eh
Sum of electronic and thermal Enthalpies -2159.838162 Eh
Sum of electronic and thermal Free Energies -2159.919579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6544 1.3877 11.2556 15.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7951 -161.8213 -178.0053 -9.3905 -12.8189 -14.1745

JOB |

Energies

Energy Value Units
SCF Done: -2160.11623170 Eh

Energy Value Units
HF -2160.1162317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6544 1.3877 11.2556 15.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7951 -161.8213 -178.0053 -9.3905 -12.8189 -14.1745

JOB |

Energies

Energy Value Units
SCF Done: -2160.11623170 Eh

Energy Value Units
HF -2160.1162317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6544 1.3877 11.2556 15.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7951 -161.8213 -178.0053 -9.3905 -12.8189 -14.1745

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2160.30302954 Eh

Energy Value Units
HF -2160.3030295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5908 1.2531 10.8875 15.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2338 -160.6563 -176.2081 -9.2003 -12.3148 -13.7342

Report data Creative Commons License
This HTML file Creative Commons License