GENERAL INFO

Title: /AB-DB DHFR inhibitors - Tetroxoprim +1 DHFR inhibitors - Tetroxoprim +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500606
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H23N4O4
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: -1143.33340341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5418 -3.3884 -1.3767 18.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
7.8188 -112.1247 -122.2026 43.2440 -1.9305 -4.4321

JOB |

Energies

Energy Value Units
SCF Done: -1143.33340341 Eh
Zero-point correction 0.391605 Eh
Thermal correction to Energy 0.416987 Eh
Thermal correction to Enthalpy 0.417931 Eh
Thermal correction to Gibbs Free Energy 0.333575 Eh
Sum of electronic and zero-point Energies -1142.941799 Eh
Sum of electronic and thermal Energies -1142.916417 Eh
Sum of electronic and thermal Enthalpies -1142.915472 Eh
Sum of electronic and thermal Free Energies -1142.999829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5418 -3.3884 -1.3767 18.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
7.8188 -112.1247 -122.2026 43.2439 -1.9305 -4.4321

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