GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfametrole -1 Sulphonamides - Sulfametrole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500434
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H9N4O3S2
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: -1589.50565880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2419 -9.8173 -0.6255 11.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4605 -146.2193 -122.2136 11.6167 -9.5236 6.1302

JOB |

Energies

Energy Value Units
SCF Done: -1589.50565880 Eh
Zero-point correction 0.187907 Eh
Thermal correction to Energy 0.204486 Eh
Thermal correction to Enthalpy 0.205430 Eh
Thermal correction to Gibbs Free Energy 0.142159 Eh
Sum of electronic and zero-point Energies -1589.317752 Eh
Sum of electronic and thermal Energies -1589.301173 Eh
Sum of electronic and thermal Enthalpies -1589.300229 Eh
Sum of electronic and thermal Free Energies -1589.363500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2419 -9.8173 -0.6255 11.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4604 -146.2193 -122.2136 11.6166 -9.5236 6.1302

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