GENERAL INFO

Title: /AB-DB DHFR inhibitors - Brodimoprim 0 DHFR inhibitors - Brodimoprim 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500558
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H15BrN4O2
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: -3445.61421161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2515 4.7380 -2.2009 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2898 -119.4546 -121.3544 -0.6412 -3.9030 0.1311

JOB |

Energies

Energy Value Units
SCF Done: -3445.61421161 Eh
Zero-point correction 0.274067 Eh
Thermal correction to Energy 0.294150 Eh
Thermal correction to Enthalpy 0.295094 Eh
Thermal correction to Gibbs Free Energy 0.223243 Eh
Sum of electronic and zero-point Energies -3445.340145 Eh
Sum of electronic and thermal Energies -3445.320062 Eh
Sum of electronic and thermal Enthalpies -3445.319118 Eh
Sum of electronic and thermal Free Energies -3445.390969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2515 4.7380 -2.2009 5.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2898 -119.4545 -121.3544 -0.6412 -3.9030 0.1311

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