GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfalene -1 Sulphonamides - Sulfalene -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499931
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H11N4O3S
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: -1268.74931207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9839 11.0752 -5.6039 13.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0322 -137.1639 -117.0216 15.8957 -7.6516 4.3514

JOB |

Energies

Energy Value Units
SCF Done: -1268.74931207 Eh
Zero-point correction 0.220610 Eh
Thermal correction to Energy 0.237618 Eh
Thermal correction to Enthalpy 0.238562 Eh
Thermal correction to Gibbs Free Energy 0.174301 Eh
Sum of electronic and zero-point Energies -1268.528702 Eh
Sum of electronic and thermal Energies -1268.511695 Eh
Sum of electronic and thermal Enthalpies -1268.510750 Eh
Sum of electronic and thermal Free Energies -1268.575011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9839 11.0752 -5.6039 13.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0322 -137.1639 -117.0216 15.8957 -7.6516 4.3514

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