GENERAL INFO

Title: /mechanism_and_profile/other B-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C16H14O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1241.88521473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 -6.8229 1.2560 7.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2402 -203.5114 -89.2955 -38.3418 36.6416 -44.2537

JOB |

Energies

Energy Value Units
SCF Done: -1241.88521473 Eh
Zero-point correction 0.262584 Eh
Thermal correction to Energy 0.280567 Eh
Thermal correction to Enthalpy 0.281511 Eh
Thermal correction to Gibbs Free Energy 0.215921 Eh
Sum of electronic and zero-point Energies -1241.622631 Eh
Sum of electronic and thermal Energies -1241.604648 Eh
Sum of electronic and thermal Enthalpies -1241.603703 Eh
Sum of electronic and thermal Free Energies -1241.669294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 -6.8230 1.2560 7.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2401 -203.5114 -89.2954 -38.3418 36.6416 -44.2537

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