GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfadoxine -1 Sulphonamides - Sulfadoxine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500036
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H13N4O4S
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: -1383.28071171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2995 10.6413 -4.6619 11.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0747 -132.6826 -135.7364 28.9213 -5.8476 -2.0998

JOB |

Energies

Energy Value Units
SCF Done: -1383.28071171 Eh
Zero-point correction 0.253165 Eh
Thermal correction to Energy 0.273043 Eh
Thermal correction to Enthalpy 0.273987 Eh
Thermal correction to Gibbs Free Energy 0.203124 Eh
Sum of electronic and zero-point Energies -1383.027547 Eh
Sum of electronic and thermal Energies -1383.007669 Eh
Sum of electronic and thermal Enthalpies -1383.006725 Eh
Sum of electronic and thermal Free Energies -1383.077588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2995 10.6413 -4.6619 11.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0748 -132.6826 -135.7364 28.9213 -5.8477 -2.0998

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