GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfabenzamide -1 Sulphonamides - Sulfabenzamide -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499968
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H11N2O3S
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: -1235.49299137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7940 3.2706 -1.7109 4.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3577 -118.1551 -120.0719 -11.2729 7.4487 -4.0007

JOB |

Energies

Energy Value Units
SCF Done: -1235.49299137 Eh
Zero-point correction 0.222211 Eh
Thermal correction to Energy 0.238644 Eh
Thermal correction to Enthalpy 0.239588 Eh
Thermal correction to Gibbs Free Energy 0.175754 Eh
Sum of electronic and zero-point Energies -1235.270781 Eh
Sum of electronic and thermal Energies -1235.254348 Eh
Sum of electronic and thermal Enthalpies -1235.253403 Eh
Sum of electronic and thermal Free Energies -1235.317238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7940 3.2706 -1.7109 4.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3576 -118.1551 -120.0719 -11.2730 7.4487 -4.0007

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