GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Para-aminosalicylic acid -1 Anti-tuberculosis - Para-aminosalicylic acid -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500388
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H6NO3
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: -550.935127626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3529 -3.1209 1.0786 16.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6066 -63.2584 -66.3603 -1.3176 -6.3285 3.0705

JOB |

Energies

Energy Value Units
SCF Done: -550.935127626 Eh
Zero-point correction 0.123485 Eh
Thermal correction to Energy 0.132929 Eh
Thermal correction to Enthalpy 0.133874 Eh
Thermal correction to Gibbs Free Energy 0.088773 Eh
Sum of electronic and zero-point Energies -550.811642 Eh
Sum of electronic and thermal Energies -550.802198 Eh
Sum of electronic and thermal Enthalpies -550.801254 Eh
Sum of electronic and thermal Free Energies -550.846354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3529 -3.1209 1.0786 16.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6066 -63.2584 -66.3603 -1.3176 -6.3285 3.0705

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