GENERAL INFO

Title: /AB-DB DHFR inhibitors - Trimethoprim +1 DHFR inhibitors - Trimethoprim +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500504
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H19N4O3
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -989.492546930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7534 5.2083 7.8451 16.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0207 -88.7122 -84.8270 37.8017 29.8805 26.9992

JOB |

Energies

Energy Value Units
SCF Done: -989.492546930 Eh
Zero-point correction 0.330257 Eh
Thermal correction to Energy 0.351858 Eh
Thermal correction to Enthalpy 0.352803 Eh
Thermal correction to Gibbs Free Energy 0.278821 Eh
Sum of electronic and zero-point Energies -989.162290 Eh
Sum of electronic and thermal Energies -989.140688 Eh
Sum of electronic and thermal Enthalpies -989.139744 Eh
Sum of electronic and thermal Free Energies -989.213726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7534 5.2083 7.8451 16.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0207 -88.7122 -84.8270 37.8017 29.8806 26.9992

Report data Creative Commons License
This HTML file Creative Commons License