GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamylon +1 Sulphonamides - Sulfamylon +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499970
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H11N2O2S
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: -931.324844906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.4557 0.0489 0.6255 21.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2946 -70.0976 -69.8025 -0.1068 30.5863 0.7293

JOB |

Energies

Energy Value Units
SCF Done: -931.324844906 Eh
Zero-point correction 0.188270 Eh
Thermal correction to Energy 0.200382 Eh
Thermal correction to Enthalpy 0.201326 Eh
Thermal correction to Gibbs Free Energy 0.148946 Eh
Sum of electronic and zero-point Energies -931.136575 Eh
Sum of electronic and thermal Energies -931.124463 Eh
Sum of electronic and thermal Enthalpies -931.123519 Eh
Sum of electronic and thermal Free Energies -931.175899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.4557 0.0489 0.6255 21.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2946 -70.0976 -69.8025 -0.1068 30.5863 0.7293

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