GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamethoxypyridazine -1 Sulphonamides - Sulfamethoxypyridazine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500016
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: -1268.72006903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1469 -14.8716 9.0257 21.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0752 -122.2584 -135.5742 -48.0100 25.9845 41.4378

JOB |

Energies

Energy Value Units
SCF Done: -1268.72006903 Eh
Zero-point correction 0.219988 Eh
Thermal correction to Energy 0.237072 Eh
Thermal correction to Enthalpy 0.238016 Eh
Thermal correction to Gibbs Free Energy 0.173126 Eh
Sum of electronic and zero-point Energies -1268.500081 Eh
Sum of electronic and thermal Energies -1268.482997 Eh
Sum of electronic and thermal Enthalpies -1268.482053 Eh
Sum of electronic and thermal Free Energies -1268.546943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1469 -14.8716 9.0257 21.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0752 -122.2585 -135.5742 -48.0100 25.9845 41.4377

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