GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfachlorpyridazine -1 Sulphonamides - Sulfachlorpyridazine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500120
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H8ClN4O2S
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: -1613.78446989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1754 -10.2838 7.2292 12.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3429 -136.4076 -126.8708 -8.2423 6.6027 12.8119

JOB |

Energies

Energy Value Units
SCF Done: -1613.78446989 Eh
Zero-point correction 0.177511 Eh
Thermal correction to Energy 0.193278 Eh
Thermal correction to Enthalpy 0.194222 Eh
Thermal correction to Gibbs Free Energy 0.131780 Eh
Sum of electronic and zero-point Energies -1613.606959 Eh
Sum of electronic and thermal Energies -1613.591192 Eh
Sum of electronic and thermal Enthalpies -1613.590247 Eh
Sum of electronic and thermal Free Energies -1613.652690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1754 -10.2837 7.2292 12.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3429 -136.4076 -126.8708 -8.2423 6.6027 12.8119

Report data Creative Commons License
This HTML file Creative Commons License