GENERAL INFO

Title: /neutral_SPh 38_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275284
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: -1282.84353766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1624 -3.7355 1.7307 9.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0511 -137.2169 -133.5535 1.7856 5.5998 -5.1028

JOB |

Energies

Energy Value Units
SCF Done: -1282.84353766 Eh
Zero-point correction 0.344305 Eh
Thermal correction to Energy 0.365212 Eh
Thermal correction to Enthalpy 0.366156 Eh
Thermal correction to Gibbs Free Energy 0.294149 Eh
Sum of electronic and zero-point Energies -1282.499233 Eh
Sum of electronic and thermal Energies -1282.478326 Eh
Sum of electronic and thermal Enthalpies -1282.477382 Eh
Sum of electronic and thermal Free Energies -1282.549389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1624 -3.7355 1.7307 9.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0511 -137.2169 -133.5535 1.7856 5.5998 -5.1028

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