GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamerazine 0 Sulphonamides - Sulfamerazine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499915
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H12N4O2S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1194.02942360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6977 -2.5389 -10.2239 11.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7477 -86.5120 -109.4726 -7.0472 -10.0380 10.5547

JOB |

Energies

Energy Value Units
SCF Done: -1194.02942360 Eh
Zero-point correction 0.228432 Eh
Thermal correction to Energy 0.245118 Eh
Thermal correction to Enthalpy 0.246063 Eh
Thermal correction to Gibbs Free Energy 0.181777 Eh
Sum of electronic and zero-point Energies -1193.800991 Eh
Sum of electronic and thermal Energies -1193.784305 Eh
Sum of electronic and thermal Enthalpies -1193.783361 Eh
Sum of electronic and thermal Free Energies -1193.847647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6977 -2.5389 -10.2238 11.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7477 -86.5120 -109.4726 -7.0472 -10.0380 10.5547

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