GENERAL INFO

Title: /AB-DB DHFR inhibitors - Iclaprim-R 0 DHFR inhibitors - Iclaprim-R 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500502
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: -1181.94327351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 1.0697 -1.0761 1.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5696 -141.6544 -140.4695 5.3409 -3.0152 -0.5554

JOB |

Energies

Energy Value Units
SCF Done: -1181.94327351 Eh
Zero-point correction 0.391800 Eh
Thermal correction to Energy 0.416461 Eh
Thermal correction to Enthalpy 0.417406 Eh
Thermal correction to Gibbs Free Energy 0.335920 Eh
Sum of electronic and zero-point Energies -1181.551474 Eh
Sum of electronic and thermal Energies -1181.526812 Eh
Sum of electronic and thermal Enthalpies -1181.525868 Eh
Sum of electronic and thermal Free Energies -1181.607353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 1.0697 -1.0761 1.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5696 -141.6544 -140.4695 5.3409 -3.0152 -0.5554

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