GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfameter -1 Sulphonamides - Sulfameter -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500618
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: -1268.74290795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0740 14.4768 -2.5472 14.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3061 -139.5475 -122.9075 22.7705 -7.3874 2.5825

JOB |

Energies

Energy Value Units
SCF Done: -1268.74290795 Eh
Zero-point correction 0.220759 Eh
Thermal correction to Energy 0.237739 Eh
Thermal correction to Enthalpy 0.238683 Eh
Thermal correction to Gibbs Free Energy 0.174428 Eh
Sum of electronic and zero-point Energies -1268.522149 Eh
Sum of electronic and thermal Energies -1268.505169 Eh
Sum of electronic and thermal Enthalpies -1268.504225 Eh
Sum of electronic and thermal Free Energies -1268.568480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0740 14.4768 -2.5472 14.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3061 -139.5475 -122.9075 22.7705 -7.3874 2.5825

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