GENERAL INFO

Title: /neutral_SPh 35_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275289
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: -1282.84389110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6688 -1.5637 -1.1682 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0341 -139.0539 -145.4429 7.7808 0.4029 7.5058

JOB |

Energies

Energy Value Units
SCF Done: -1282.84389110 Eh
Zero-point correction 0.343879 Eh
Thermal correction to Energy 0.364665 Eh
Thermal correction to Enthalpy 0.365609 Eh
Thermal correction to Gibbs Free Energy 0.294391 Eh
Sum of electronic and zero-point Energies -1282.500012 Eh
Sum of electronic and thermal Energies -1282.479226 Eh
Sum of electronic and thermal Enthalpies -1282.478282 Eh
Sum of electronic and thermal Free Energies -1282.549501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6688 -1.5637 -1.1682 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0341 -139.0539 -145.4428 7.7808 0.4029 7.5058

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