GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamethazine -1 Sulphonamides - Sulfamethazine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500364
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H13N4O2S
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: -1232.87133840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7998 -12.6415 -8.0795 15.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3534 -143.9589 -125.7748 9.0666 7.9606 -9.9479

JOB |

Energies

Energy Value Units
SCF Done: -1232.87133840 Eh
Zero-point correction 0.242726 Eh
Thermal correction to Energy 0.260881 Eh
Thermal correction to Enthalpy 0.261825 Eh
Thermal correction to Gibbs Free Energy 0.193661 Eh
Sum of electronic and zero-point Energies -1232.628612 Eh
Sum of electronic and thermal Energies -1232.610457 Eh
Sum of electronic and thermal Enthalpies -1232.609513 Eh
Sum of electronic and thermal Free Energies -1232.677677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7998 -12.6414 -8.0795 15.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3534 -143.9589 -125.7748 9.0666 7.9606 -9.9479

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