GENERAL INFO

Title: /neutral_SPh 37_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275285
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H20O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1282.84459692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7482 -4.2732 -1.4029 4.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9868 -145.5933 -139.5426 11.3709 5.5570 0.4478

JOB |

Energies

Energy Value Units
SCF Done: -1282.84459692 Eh
Zero-point correction 0.344625 Eh
Thermal correction to Energy 0.365241 Eh
Thermal correction to Enthalpy 0.366185 Eh
Thermal correction to Gibbs Free Energy 0.295510 Eh
Sum of electronic and zero-point Energies -1282.499972 Eh
Sum of electronic and thermal Energies -1282.479356 Eh
Sum of electronic and thermal Enthalpies -1282.478412 Eh
Sum of electronic and thermal Free Energies -1282.549087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7482 -4.2732 -1.4029 4.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9868 -145.5932 -139.5426 11.3709 5.5570 0.4478

Report data Creative Commons License
This HTML file Creative Commons License