GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfametomidine -1 Sulphonamides - Sulfametomidine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500765
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H13N4O3S
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: -1308.08897885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7801 13.3083 7.0672 15.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9293 -137.2464 -126.3596 20.6548 12.3147 -4.3000

JOB |

Energies

Energy Value Units
SCF Done: -1308.08897885 Eh
Zero-point correction 0.247956 Eh
Thermal correction to Energy 0.266916 Eh
Thermal correction to Enthalpy 0.267860 Eh
Thermal correction to Gibbs Free Energy 0.198573 Eh
Sum of electronic and zero-point Energies -1307.841023 Eh
Sum of electronic and thermal Energies -1307.822063 Eh
Sum of electronic and thermal Enthalpies -1307.821118 Eh
Sum of electronic and thermal Free Energies -1307.890406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7801 13.3083 7.0672 15.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9292 -137.2464 -126.3596 20.6548 12.3148 -4.3000

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