GENERAL INFO

Title: /neutral_SPh 38_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275283
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: -1282.83913082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5235 4.6395 -0.3366 4.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4585 -139.9828 -142.6082 -14.2904 0.9841 2.4354

JOB |

Energies

Energy Value Units
SCF Done: -1282.83913082 Eh
Zero-point correction 0.344377 Eh
Thermal correction to Energy 0.365108 Eh
Thermal correction to Enthalpy 0.366052 Eh
Thermal correction to Gibbs Free Energy 0.294866 Eh
Sum of electronic and zero-point Energies -1282.494754 Eh
Sum of electronic and thermal Energies -1282.474023 Eh
Sum of electronic and thermal Enthalpies -1282.473079 Eh
Sum of electronic and thermal Free Energies -1282.544265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5235 4.6395 -0.3366 4.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4584 -139.9828 -142.6082 -14.2904 0.9841 2.4354

Report data Creative Commons License
This HTML file Creative Commons License