GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfathiourea -1 Sulphonamides - Sulfathiourea -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500186
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H8N3O2S2
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: -1382.76697498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4017 -3.6615 -5.3631 18.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5170 -117.4263 -104.7985 16.5311 -25.8587 15.1357

JOB |

Energies

Energy Value Units
SCF Done: -1382.76697498 Eh
Zero-point correction 0.156325 Eh
Thermal correction to Energy 0.169692 Eh
Thermal correction to Enthalpy 0.170636 Eh
Thermal correction to Gibbs Free Energy 0.114758 Eh
Sum of electronic and zero-point Energies -1382.610650 Eh
Sum of electronic and thermal Energies -1382.597283 Eh
Sum of electronic and thermal Enthalpies -1382.596339 Eh
Sum of electronic and thermal Free Energies -1382.652217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4017 -3.6615 -5.3631 18.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5170 -117.4263 -104.7984 16.5311 -25.8587 15.1357

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