GENERAL INFO

Title: /AB-DB Dhfr-inhibitors - Phthalylsulfathiazole -1 Dhfr-inhibitors - Phthalylsulfathiazole -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499927
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H12N3O5S2
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: -1991.91196442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1751 4.6660 0.8204 9.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5623 -184.1293 -176.0829 -66.3439 24.0387 14.4737

JOB |

Energies

Energy Value Units
SCF Done: -1991.91196442 Eh
Zero-point correction 0.272477 Eh
Thermal correction to Energy 0.296041 Eh
Thermal correction to Enthalpy 0.296985 Eh
Thermal correction to Gibbs Free Energy 0.214970 Eh
Sum of electronic and zero-point Energies -1991.639488 Eh
Sum of electronic and thermal Energies -1991.615924 Eh
Sum of electronic and thermal Enthalpies -1991.614980 Eh
Sum of electronic and thermal Free Energies -1991.696995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1751 4.6660 0.8204 9.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5622 -184.1293 -176.0829 -66.3438 24.0387 14.4736

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