GENERAL INFO

Title: probenazole_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270885
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9NO3S
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: -1065.24387333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4907 10.0484 -0.2109 10.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4529 -100.4422 -101.9018 -18.0228 -0.5572 -0.9316

JOB |

Energies

Energy Value Units
SCF Done: -1065.24387333 Eh
Zero-point correction 0.175975 Eh
Thermal correction to Energy 0.189118 Eh
Thermal correction to Enthalpy 0.190063 Eh
Thermal correction to Gibbs Free Energy 0.135264 Eh
Sum of electronic and zero-point Energies -1065.067898 Eh
Sum of electronic and thermal Energies -1065.054755 Eh
Sum of electronic and thermal Enthalpies -1065.053811 Eh
Sum of electronic and thermal Free Energies -1065.108610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4907 10.0484 -0.2109 10.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4529 -100.4422 -101.9018 -18.0228 -0.5572 -0.9316

JOB |

Energies

Energy Value Units
SCF Done: -1065.24387333 Eh

Energy Value Units
HF -1065.2438733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4907 10.0484 -0.2109 10.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4529 -100.4421 -101.9018 -18.0228 -0.5572 -0.9316

JOB |

Energies

Energy Value Units
SCF Done: -1065.24387333 Eh

Energy Value Units
HF -1065.2438733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4907 10.0484 -0.2109 10.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4529 -100.4421 -101.9018 -18.0228 -0.5572 -0.9316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.34229759 Eh

Energy Value Units
HF -1065.3422976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5028 9.7496 -0.2205 10.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4878 -99.4241 -100.8737 -17.2515 -0.5533 -0.9252

Report data Creative Commons License
This HTML file Creative Commons License