GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfacarbamide -1 Sulphonamides - Sulfacarbamide -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500585
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H8N3O3S
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: -1059.80141712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4874 6.4889 2.9418 12.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1534 -104.1478 -94.9429 1.9194 0.5837 -1.0824

JOB |

Energies

Energy Value Units
SCF Done: -1059.80141712 Eh
Zero-point correction 0.158668 Eh
Thermal correction to Energy 0.171638 Eh
Thermal correction to Enthalpy 0.172582 Eh
Thermal correction to Gibbs Free Energy 0.118525 Eh
Sum of electronic and zero-point Energies -1059.642749 Eh
Sum of electronic and thermal Energies -1059.629780 Eh
Sum of electronic and thermal Enthalpies -1059.628835 Eh
Sum of electronic and thermal Free Energies -1059.682892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4874 6.4889 2.9418 12.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1534 -104.1478 -94.9429 1.9194 0.5837 -1.0824

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