GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamerazine -1 Sulphonamides - Sulfamerazine -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500261
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: -1193.54706578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3638 -13.7433 -5.3437 15.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1840 -128.3865 -118.7551 10.5060 -2.2399 -1.9100

JOB |

Energies

Energy Value Units
SCF Done: -1193.54706578 Eh
Zero-point correction 0.215554 Eh
Thermal correction to Energy 0.231766 Eh
Thermal correction to Enthalpy 0.232710 Eh
Thermal correction to Gibbs Free Energy 0.169512 Eh
Sum of electronic and zero-point Energies -1193.331512 Eh
Sum of electronic and thermal Energies -1193.315300 Eh
Sum of electronic and thermal Enthalpies -1193.314356 Eh
Sum of electronic and thermal Free Energies -1193.377554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3638 -13.7433 -5.3437 15.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1840 -128.3865 -118.7551 10.5060 -2.2399 -1.9100

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