GENERAL INFO

Title: 33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305490
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10O2S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -934.888830993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7775 -0.0018 -4.6548 4.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7044 -79.2612 -89.7375 -0.0016 -1.8891 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -934.888830993 Eh
Zero-point correction 0.180289 Eh
Thermal correction to Energy 0.191513 Eh
Thermal correction to Enthalpy 0.192457 Eh
Thermal correction to Gibbs Free Energy 0.141535 Eh
Sum of electronic and zero-point Energies -934.708542 Eh
Sum of electronic and thermal Energies -934.697318 Eh
Sum of electronic and thermal Enthalpies -934.696374 Eh
Sum of electronic and thermal Free Energies -934.747296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7775 -0.0018 -4.6548 4.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7044 -79.2612 -89.7375 -0.0016 -1.8891 -0.0036

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