GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfapyridine -1 Sulphonamides - Sulfapyridine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500177
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H10N3O2S
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: -1138.17825979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4201 -11.1813 -1.4818 12.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9087 -133.7601 -107.6731 2.3909 5.3465 2.4853

JOB |

Energies

Energy Value Units
SCF Done: -1138.17825979 Eh
Zero-point correction 0.200110 Eh
Thermal correction to Energy 0.214494 Eh
Thermal correction to Enthalpy 0.215438 Eh
Thermal correction to Gibbs Free Energy 0.157630 Eh
Sum of electronic and zero-point Energies -1137.978150 Eh
Sum of electronic and thermal Energies -1137.963765 Eh
Sum of electronic and thermal Enthalpies -1137.962821 Eh
Sum of electronic and thermal Free Energies -1138.020630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4201 -11.1813 -1.4818 12.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9087 -133.7601 -107.6731 2.3909 5.3465 2.4853

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