GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfathiazole 0 Sulphonamides - Sulfathiazole 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500263
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H9N3O2S2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1459.41377167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2378 7.4313 -3.4576 9.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4879 -112.6162 -100.8819 -0.8713 -6.5089 9.2224

JOB |

Energies

Energy Value Units
SCF Done: -1459.41377167 Eh
Zero-point correction 0.179495 Eh
Thermal correction to Energy 0.194100 Eh
Thermal correction to Enthalpy 0.195045 Eh
Thermal correction to Gibbs Free Energy 0.136222 Eh
Sum of electronic and zero-point Energies -1459.234276 Eh
Sum of electronic and thermal Energies -1459.219671 Eh
Sum of electronic and thermal Enthalpies -1459.218727 Eh
Sum of electronic and thermal Free Energies -1459.277549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2378 7.4312 -3.4576 9.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4880 -112.6163 -100.8819 -0.8713 -6.5089 9.2224

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