GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfathiazole -1 Sulphonamides - Sulfathiazole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500324
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H8N3O2S2
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: -1458.94303242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6456 9.6529 0.4965 14.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9940 -129.8278 -113.3087 2.2189 1.1592 5.5291

JOB |

Energies

Energy Value Units
SCF Done: -1458.94303242 Eh
Zero-point correction 0.166629 Eh
Thermal correction to Energy 0.180819 Eh
Thermal correction to Enthalpy 0.181763 Eh
Thermal correction to Gibbs Free Energy 0.123683 Eh
Sum of electronic and zero-point Energies -1458.776404 Eh
Sum of electronic and thermal Energies -1458.762213 Eh
Sum of electronic and thermal Enthalpies -1458.761269 Eh
Sum of electronic and thermal Free Energies -1458.819349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6456 9.6529 0.4965 14.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9940 -129.8277 -113.3087 2.2189 1.1592 5.5292

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