GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamonomethoxine -1 Sulphonamides - Sulfamonomethoxine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500566
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H11N4O3S
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: -1268.76507781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4155 8.7253 8.6975 14.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3096 -140.6493 -126.0173 6.1711 -5.0460 -17.5838

JOB |

Energies

Energy Value Units
SCF Done: -1268.76507781 Eh
Zero-point correction 0.220731 Eh
Thermal correction to Energy 0.237931 Eh
Thermal correction to Enthalpy 0.238875 Eh
Thermal correction to Gibbs Free Energy 0.173020 Eh
Sum of electronic and zero-point Energies -1268.544347 Eh
Sum of electronic and thermal Energies -1268.527147 Eh
Sum of electronic and thermal Enthalpies -1268.526202 Eh
Sum of electronic and thermal Free Energies -1268.592058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4155 8.7253 8.6975 14.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3096 -140.6493 -126.0173 6.1711 -5.0460 -17.5838

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