GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamazone -2 Sulphonamides - Sulfamazone -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500336
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H22N6O7S2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2541.31604584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3098 -24.2917 13.7220 31.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.8274 -346.7352 -246.6055 61.6025 29.9774 3.9170

JOB |

Energies

Energy Value Units
SCF Done: -2541.31604584 Eh
Zero-point correction 0.444073 Eh
Thermal correction to Energy 0.478933 Eh
Thermal correction to Enthalpy 0.479877 Eh
Thermal correction to Gibbs Free Energy 0.373128 Eh
Sum of electronic and zero-point Energies -2540.871972 Eh
Sum of electronic and thermal Energies -2540.837113 Eh
Sum of electronic and thermal Enthalpies -2540.836169 Eh
Sum of electronic and thermal Free Energies -2540.942917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3098 -24.2917 13.7220 31.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.8275 -346.7352 -246.6055 61.6025 29.9774 3.9171

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