GENERAL INFO

Title: /AB-DB DHFR inhibitors - Epiroprim 0 DHFR inhibitors - Epiroprim 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500396
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H23N5O2
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: -1162.13681006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9743 -2.3578 1.0011 3.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3875 -132.1252 -143.0441 4.3678 9.0629 -2.9193

JOB |

Energies

Energy Value Units
SCF Done: -1162.13681006 Eh
Zero-point correction 0.404207 Eh
Thermal correction to Energy 0.429325 Eh
Thermal correction to Enthalpy 0.430269 Eh
Thermal correction to Gibbs Free Energy 0.346460 Eh
Sum of electronic and zero-point Energies -1161.732603 Eh
Sum of electronic and thermal Energies -1161.707485 Eh
Sum of electronic and thermal Enthalpies -1161.706541 Eh
Sum of electronic and thermal Free Energies -1161.790350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9743 -2.3578 1.0011 3.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3875 -132.1252 -143.0441 4.3678 9.0629 -2.9193

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