GENERAL INFO

Title: /AB-DB Dhfr-inhibitors - Ormetoprim 0 Dhfr-inhibitors - Ormetoprim 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500277
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H18N4O2
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: -913.834904990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3701 -2.6961 -0.9682 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9449 -109.1451 -113.2507 -9.5934 4.2536 -0.3874

JOB |

Energies

Energy Value Units
SCF Done: -913.834904990 Eh
Zero-point correction 0.313153 Eh
Thermal correction to Energy 0.332763 Eh
Thermal correction to Enthalpy 0.333707 Eh
Thermal correction to Gibbs Free Energy 0.264568 Eh
Sum of electronic and zero-point Energies -913.521752 Eh
Sum of electronic and thermal Energies -913.502142 Eh
Sum of electronic and thermal Enthalpies -913.501198 Eh
Sum of electronic and thermal Free Energies -913.570337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3701 -2.6961 -0.9682 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9448 -109.1450 -113.2507 -9.5934 4.2536 -0.3874

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