GENERAL INFO

Title: /AB-DB Sulphonamides - Sulfamethazine 0 Sulphonamides - Sulfamethazine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500468
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H14N4O2S
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: -1233.35503485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8707 -3.0846 9.7734 10.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6489 -78.9975 -127.8404 8.5023 -7.5754 -8.9194

JOB |

Energies

Energy Value Units
SCF Done: -1233.35503485 Eh
Zero-point correction 0.255809 Eh
Thermal correction to Energy 0.274266 Eh
Thermal correction to Enthalpy 0.275210 Eh
Thermal correction to Gibbs Free Energy 0.207193 Eh
Sum of electronic and zero-point Energies -1233.099226 Eh
Sum of electronic and thermal Energies -1233.080769 Eh
Sum of electronic and thermal Enthalpies -1233.079824 Eh
Sum of electronic and thermal Free Energies -1233.147841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8707 -3.0846 9.7734 10.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6489 -78.9976 -127.8404 8.5023 -7.5754 -8.9194

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