GENERAL INFO

Title: /neutral_SPh 39_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275282
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: -1282.85741272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8352 -0.0207 1.6801 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0020 -149.7461 -127.1543 -1.5580 1.5616 3.6713

JOB |

Energies

Energy Value Units
SCF Done: -1282.85741272 Eh
Zero-point correction 0.344262 Eh
Thermal correction to Energy 0.365601 Eh
Thermal correction to Enthalpy 0.366545 Eh
Thermal correction to Gibbs Free Energy 0.292616 Eh
Sum of electronic and zero-point Energies -1282.513151 Eh
Sum of electronic and thermal Energies -1282.491811 Eh
Sum of electronic and thermal Enthalpies -1282.490867 Eh
Sum of electronic and thermal Free Energies -1282.564796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8352 -0.0207 1.6801 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0019 -149.7461 -127.1543 -1.5580 1.5616 3.6713

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