GENERAL INFO

Title: /anion_SPh 41_anion_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275245
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H19O2S
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: -1 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: -1282.33780172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6999 -4.3849 2.3902 10.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2852 -156.3832 -145.7028 -12.3765 9.9523 2.7309

JOB |

Energies

Energy Value Units
SCF Done: -1282.33780172 Eh
Zero-point correction 0.329425 Eh
Thermal correction to Energy 0.350599 Eh
Thermal correction to Enthalpy 0.351543 Eh
Thermal correction to Gibbs Free Energy 0.280122 Eh
Sum of electronic and zero-point Energies -1282.008377 Eh
Sum of electronic and thermal Energies -1281.987203 Eh
Sum of electronic and thermal Enthalpies -1281.986258 Eh
Sum of electronic and thermal Free Energies -1282.057680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6999 -4.3849 2.3902 10.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2852 -156.3832 -145.7028 -12.3765 9.9522 2.7309

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