GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamethizole -1 Sulphonamides - Sulfamethizole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500426
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H9N4O2S2
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1514.29135925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5608 18.4962 6.0100 25.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2450 -152.5595 -122.2399 -82.2657 -17.4694 -34.0912

JOB |

Energies

Energy Value Units
SCF Done: -1514.29135925 Eh
Zero-point correction 0.182120 Eh
Thermal correction to Energy 0.198016 Eh
Thermal correction to Enthalpy 0.198960 Eh
Thermal correction to Gibbs Free Energy 0.136652 Eh
Sum of electronic and zero-point Energies -1514.109239 Eh
Sum of electronic and thermal Energies -1514.093344 Eh
Sum of electronic and thermal Enthalpies -1514.092399 Eh
Sum of electronic and thermal Free Energies -1514.154707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5608 18.4962 6.0100 25.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2449 -152.5594 -122.2399 -82.2657 -17.4693 -34.0912

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