GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamoxole -1 Sulphonamides - Sulfamoxole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500733
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H12N3O3S
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: -1214.61500873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2704 -4.2496 -1.7568 7.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8083 -128.7084 -114.2178 19.3160 4.9353 -4.9128

JOB |

Energies

Energy Value Units
SCF Done: -1214.61500873 Eh
Zero-point correction 0.225176 Eh
Thermal correction to Energy 0.242372 Eh
Thermal correction to Enthalpy 0.243316 Eh
Thermal correction to Gibbs Free Energy 0.178338 Eh
Sum of electronic and zero-point Energies -1214.389833 Eh
Sum of electronic and thermal Energies -1214.372637 Eh
Sum of electronic and thermal Enthalpies -1214.371692 Eh
Sum of electronic and thermal Free Energies -1214.436671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2704 -4.2496 -1.7568 7.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8083 -128.7084 -114.2178 19.3160 4.9353 -4.9128

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