GENERAL INFO

Title: /AB-DB DHFR inhibitors - Trimethoprim 0 DHFR inhibitors - Trimethoprim 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499796
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H18N4O3
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: -989.029869419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9854 -1.5216 -3.0912 5.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9038 -112.9347 -111.5901 6.1004 0.8309 -10.1092

JOB |

Energies

Energy Value Units
SCF Done: -989.029869419 Eh
Zero-point correction 0.316915 Eh
Thermal correction to Energy 0.337986 Eh
Thermal correction to Enthalpy 0.338930 Eh
Thermal correction to Gibbs Free Energy 0.265850 Eh
Sum of electronic and zero-point Energies -988.712955 Eh
Sum of electronic and thermal Energies -988.691884 Eh
Sum of electronic and thermal Enthalpies -988.690939 Eh
Sum of electronic and thermal Free Energies -988.764019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9854 -1.5216 -3.0912 5.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9039 -112.9347 -111.5901 6.1003 0.8309 -10.1093

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