GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfaperin -1 Sulphonamides - Sulfaperin -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500686
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H11N4O2S
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: -1193.54310273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 16.0880 2.8243 16.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6248 -129.6150 -120.8492 -11.2770 7.2550 -2.0333

JOB |

Energies

Energy Value Units
SCF Done: -1193.54310273 Eh
Zero-point correction 0.215739 Eh
Thermal correction to Energy 0.231946 Eh
Thermal correction to Enthalpy 0.232890 Eh
Thermal correction to Gibbs Free Energy 0.169739 Eh
Sum of electronic and zero-point Energies -1193.327364 Eh
Sum of electronic and thermal Energies -1193.311157 Eh
Sum of electronic and thermal Enthalpies -1193.310212 Eh
Sum of electronic and thermal Free Energies -1193.373364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0610 16.0880 2.8243 16.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6248 -129.6150 -120.8492 -11.2770 7.2550 -2.0333

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