GENERAL INFO

Title: /AB-DB DHFR inhibitors - Brodimoprim +1 DHFR inhibitors - Brodimoprim +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500450
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H16BrN4O2
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: -3446.07672554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9103 -2.9982 -1.5495 19.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9278 -99.5023 -109.0839 35.3084 -5.8034 -4.1822

JOB |

Energies

Energy Value Units
SCF Done: -3446.07672554 Eh
Zero-point correction 0.287695 Eh
Thermal correction to Energy 0.308050 Eh
Thermal correction to Enthalpy 0.308994 Eh
Thermal correction to Gibbs Free Energy 0.236785 Eh
Sum of electronic and zero-point Energies -3445.789031 Eh
Sum of electronic and thermal Energies -3445.768676 Eh
Sum of electronic and thermal Enthalpies -3445.767732 Eh
Sum of electronic and thermal Free Energies -3445.839940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9103 -2.9982 -1.5495 19.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9278 -99.5023 -109.0839 35.3084 -5.8034 -4.1822

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