GENERAL INFO

Title: /Radical Abstractions/HAT/Amino_Radical S2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494966
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C5H7O4
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -495.085125164 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.0933 0.0003 4.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9003 -59.4113 -49.6696 0.0001 0.2831 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -495.085125164 Eh
Zero-point correction 0.121213 Eh
Thermal correction to Energy 0.131322 Eh
Thermal correction to Enthalpy 0.132266 Eh
Thermal correction to Gibbs Free Energy 0.083899 Eh
Sum of electronic and zero-point Energies -494.963912 Eh
Sum of electronic and thermal Energies -494.953803 Eh
Sum of electronic and thermal Enthalpies -494.952859 Eh
Sum of electronic and thermal Free Energies -495.001227 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.0933 0.0003 4.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9003 -59.4113 -49.6696 0.0001 0.2831 0.0002

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