GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfisoxazole acetyl 0 Sulphonamides - Sulfisoxazole acetyl 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500236
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H15N3O4S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1367.70502423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4608 2.2043 -4.4063 5.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1112 -133.6880 -132.7640 -15.5564 14.6331 3.2687

JOB |

Energies

Energy Value Units
SCF Done: -1367.70502423 Eh
Zero-point correction 0.274467 Eh
Thermal correction to Energy 0.295673 Eh
Thermal correction to Enthalpy 0.296617 Eh
Thermal correction to Gibbs Free Energy 0.222954 Eh
Sum of electronic and zero-point Energies -1367.430557 Eh
Sum of electronic and thermal Energies -1367.409351 Eh
Sum of electronic and thermal Enthalpies -1367.408407 Eh
Sum of electronic and thermal Free Energies -1367.482070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4608 2.2043 -4.4063 5.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1112 -133.6880 -132.7641 -15.5565 14.6331 3.2687

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