GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfanitran 0 Sulphonamides - Sulfanitran 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500322
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H13N3O5S
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: -1479.78542607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3482 9.8901 0.3985 15.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7589 -48.9659 -158.1609 -82.1151 13.8904 -14.3965

JOB |

Energies

Energy Value Units
SCF Done: -1479.78542607 Eh
Zero-point correction 0.265281 Eh
Thermal correction to Energy 0.286367 Eh
Thermal correction to Enthalpy 0.287311 Eh
Thermal correction to Gibbs Free Energy 0.209967 Eh
Sum of electronic and zero-point Energies -1479.520145 Eh
Sum of electronic and thermal Energies -1479.499059 Eh
Sum of electronic and thermal Enthalpies -1479.498115 Eh
Sum of electronic and thermal Free Energies -1479.575459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3482 9.8901 0.3985 15.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7588 -48.9660 -158.1608 -82.1150 13.8905 -14.3966

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