GENERAL INFO

Title: /mechanism_and_profile/other B-1-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53404
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: -1241.88593037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5190 -1.2858 -7.0964 7.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6546 -124.1736 -201.2531 -8.3589 -43.5625 -66.4393

JOB |

Energies

Energy Value Units
SCF Done: -1241.88593037 Eh
Zero-point correction 0.262389 Eh
Thermal correction to Energy 0.280426 Eh
Thermal correction to Enthalpy 0.281370 Eh
Thermal correction to Gibbs Free Energy 0.215940 Eh
Sum of electronic and zero-point Energies -1241.623542 Eh
Sum of electronic and thermal Energies -1241.605505 Eh
Sum of electronic and thermal Enthalpies -1241.604560 Eh
Sum of electronic and thermal Free Energies -1241.669990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5190 -1.2858 -7.0964 7.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6546 -124.1735 -201.2530 -8.3588 -43.5625 -66.4393

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