GENERAL INFO

Title: /AB-DB Dhfr-inhibitors - Pyrimethamine 0 Dhfr-inhibitors - Pyrimethamine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500729
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H13ClN4
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: -1144.38546929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 2.0839 1.2430 2.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1699 -98.6424 -101.3138 -2.9735 -5.0062 0.2286

JOB |

Energies

Energy Value Units
SCF Done: -1144.38546929 Eh
Zero-point correction 0.238019 Eh
Thermal correction to Energy 0.253916 Eh
Thermal correction to Enthalpy 0.254860 Eh
Thermal correction to Gibbs Free Energy 0.193250 Eh
Sum of electronic and zero-point Energies -1144.147451 Eh
Sum of electronic and thermal Energies -1144.131554 Eh
Sum of electronic and thermal Enthalpies -1144.130610 Eh
Sum of electronic and thermal Free Energies -1144.192219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 2.0839 1.2430 2.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1699 -98.6423 -101.3138 -2.9735 -5.0062 0.2286

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