GENERAL INFO

Title: /anion_SPh 39_anion_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275250
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: -1282.32919013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4841 5.3621 -1.3330 9.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1797 -183.9601 -144.9960 4.9118 4.6948 13.1606

JOB |

Energies

Energy Value Units
SCF Done: -1282.32919013 Eh
Zero-point correction 0.329309 Eh
Thermal correction to Energy 0.350442 Eh
Thermal correction to Enthalpy 0.351386 Eh
Thermal correction to Gibbs Free Energy 0.279599 Eh
Sum of electronic and zero-point Energies -1281.999881 Eh
Sum of electronic and thermal Energies -1281.978748 Eh
Sum of electronic and thermal Enthalpies -1281.977804 Eh
Sum of electronic and thermal Free Energies -1282.049591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4841 5.3621 -1.3330 9.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1798 -183.9600 -144.9960 4.9118 4.6947 13.1605

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