GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfanitran -1 Sulphonamides - Sulfanitran -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500470
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H12N3O5S
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: -1479.31656292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9631 -7.4448 11.8418 14.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6538 -132.7173 -209.6633 -32.5616 -17.9375 43.8327

JOB |

Energies

Energy Value Units
SCF Done: -1479.31656292 Eh
Zero-point correction 0.252193 Eh
Thermal correction to Energy 0.272930 Eh
Thermal correction to Enthalpy 0.273874 Eh
Thermal correction to Gibbs Free Energy 0.197554 Eh
Sum of electronic and zero-point Energies -1479.064370 Eh
Sum of electronic and thermal Energies -1479.043633 Eh
Sum of electronic and thermal Enthalpies -1479.042689 Eh
Sum of electronic and thermal Free Energies -1479.119009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9631 -7.4448 11.8418 14.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6538 -132.7173 -209.6633 -32.5616 -17.9375 43.8327

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