GENERAL INFO

Title: /AB-DB DHFR inhibitors - Iclaprim-S 0 DHFR inhibitors - Iclaprim-S 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500299
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H22N4O3
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: -1181.94348623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5751 2.1357 -1.0536 3.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8713 -154.8276 -141.1768 3.3000 -4.0742 -2.1618

JOB |

Energies

Energy Value Units
SCF Done: -1181.94348623 Eh
Zero-point correction 0.392093 Eh
Thermal correction to Energy 0.416702 Eh
Thermal correction to Enthalpy 0.417646 Eh
Thermal correction to Gibbs Free Energy 0.336158 Eh
Sum of electronic and zero-point Energies -1181.551393 Eh
Sum of electronic and thermal Energies -1181.526785 Eh
Sum of electronic and thermal Enthalpies -1181.525840 Eh
Sum of electronic and thermal Free Energies -1181.607328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5751 2.1357 -1.0536 3.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8712 -154.8276 -141.1768 3.3000 -4.0742 -2.1618

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