GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfisoxazole -1 Sulphonamides - Sulfisoxazole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499864
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H12N3O3S
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: -1214.57785198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7790 -9.7245 0.9552 13.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6046 -135.4304 -112.9354 10.1849 -0.5343 1.4802

JOB |

Energies

Energy Value Units
SCF Done: -1214.57785198 Eh
Zero-point correction 0.224373 Eh
Thermal correction to Energy 0.241882 Eh
Thermal correction to Enthalpy 0.242826 Eh
Thermal correction to Gibbs Free Energy 0.176118 Eh
Sum of electronic and zero-point Energies -1214.353479 Eh
Sum of electronic and thermal Energies -1214.335970 Eh
Sum of electronic and thermal Enthalpies -1214.335026 Eh
Sum of electronic and thermal Free Energies -1214.401734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7790 -9.7245 0.9552 13.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6046 -135.4304 -112.9354 10.1849 -0.5343 1.4802

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