GENERAL INFO

Title: /AB-DB DHFR inhibitors - Tetroxoprim 0 DHFR inhibitors - Tetroxoprim 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499950
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H22N4O4
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: -1142.87073376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5901 3.0189 -2.0968 5.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7405 -140.1153 -132.2617 -2.1716 1.2561 -1.5409

JOB |

Energies

Energy Value Units
SCF Done: -1142.87073376 Eh
Zero-point correction 0.378202 Eh
Thermal correction to Energy 0.403153 Eh
Thermal correction to Enthalpy 0.404098 Eh
Thermal correction to Gibbs Free Energy 0.320251 Eh
Sum of electronic and zero-point Energies -1142.492532 Eh
Sum of electronic and thermal Energies -1142.467580 Eh
Sum of electronic and thermal Enthalpies -1142.466636 Eh
Sum of electronic and thermal Free Energies -1142.550483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5901 3.0189 -2.0968 5.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7406 -140.1153 -132.2617 -2.1717 1.2561 -1.5409

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