GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfacetamide -1 Sulphonamides - Sulfacetamide -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500175
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H9N2O3S
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: -1043.74628046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3140 5.4113 -0.8124 5.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2433 -92.0841 -88.8765 -20.3143 0.4868 -0.4962

JOB |

Energies

Energy Value Units
SCF Done: -1043.74628046 Eh
Zero-point correction 0.168603 Eh
Thermal correction to Energy 0.182201 Eh
Thermal correction to Enthalpy 0.183145 Eh
Thermal correction to Gibbs Free Energy 0.126644 Eh
Sum of electronic and zero-point Energies -1043.577678 Eh
Sum of electronic and thermal Energies -1043.564080 Eh
Sum of electronic and thermal Enthalpies -1043.563136 Eh
Sum of electronic and thermal Free Energies -1043.619637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3140 5.4113 -0.8124 5.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2434 -92.0841 -88.8765 -20.3143 0.4868 -0.4962

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