GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfanilamide 0 Sulphonamides - Sulfanilamide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499833
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C6H8N2O2S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -891.565313232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9416 -0.3373 -5.0094 8.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3562 -68.7521 -71.0989 1.3431 -8.9423 -0.0987

JOB |

Energies

Energy Value Units
SCF Done: -891.565313232 Eh
Zero-point correction 0.143862 Eh
Thermal correction to Energy 0.154453 Eh
Thermal correction to Enthalpy 0.155397 Eh
Thermal correction to Gibbs Free Energy 0.107002 Eh
Sum of electronic and zero-point Energies -891.421451 Eh
Sum of electronic and thermal Energies -891.410860 Eh
Sum of electronic and thermal Enthalpies -891.409916 Eh
Sum of electronic and thermal Free Energies -891.458312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9416 -0.3373 -5.0094 8.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3562 -68.7521 -71.0989 1.3431 -8.9423 -0.0987

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