GENERAL INFO

Title: /AB-DB Sulphonamides - Phthalylsulfacetamide -2 Sulphonamides - Phthalylsulfacetamide -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500279
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H12N2O6S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.24626236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8864 6.6782 3.6825 14.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8767 -195.5304 -166.7665 -55.6491 -18.7165 4.9849

JOB |

Energies

Energy Value Units
SCF Done: -1576.24626236 Eh
Zero-point correction 0.261748 Eh
Thermal correction to Energy 0.284244 Eh
Thermal correction to Enthalpy 0.285188 Eh
Thermal correction to Gibbs Free Energy 0.206243 Eh
Sum of electronic and zero-point Energies -1575.984515 Eh
Sum of electronic and thermal Energies -1575.962018 Eh
Sum of electronic and thermal Enthalpies -1575.961074 Eh
Sum of electronic and thermal Free Energies -1576.040020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8864 6.6782 3.6825 14.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8768 -195.5305 -166.7665 -55.6491 -18.7165 4.9849

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