GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfaphenazole -1 Sulphonamides - Sulfaphenazole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500472
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C15H13N4O2S
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: -1347.14864839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6285 9.9387 -2.7690 14.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8502 -157.6639 -141.0082 -13.6972 7.1038 9.0760

JOB |

Energies

Energy Value Units
SCF Done: -1347.14864839 Eh
Zero-point correction 0.263077 Eh
Thermal correction to Energy 0.281585 Eh
Thermal correction to Enthalpy 0.282530 Eh
Thermal correction to Gibbs Free Energy 0.213485 Eh
Sum of electronic and zero-point Energies -1346.885572 Eh
Sum of electronic and thermal Energies -1346.867063 Eh
Sum of electronic and thermal Enthalpies -1346.866119 Eh
Sum of electronic and thermal Free Energies -1346.935164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6285 9.9387 -2.7690 14.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8501 -157.6639 -141.0082 -13.6972 7.1038 9.0760

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