GENERAL INFO

Title: /AB-DB Nitrofurans - Nifurtimox 0 Nitrofurans - Nifurtimox 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499854
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H13N3O5S
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: -1327.27194443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6741 5.7008 -2.5342 7.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5200 -124.7808 -104.9434 1.8478 7.2198 -0.4970

JOB |

Energies

Energy Value Units
SCF Done: -1327.27194443 Eh
Zero-point correction 0.242813 Eh
Thermal correction to Energy 0.260134 Eh
Thermal correction to Enthalpy 0.261078 Eh
Thermal correction to Gibbs Free Energy 0.195951 Eh
Sum of electronic and zero-point Energies -1327.029132 Eh
Sum of electronic and thermal Energies -1327.011810 Eh
Sum of electronic and thermal Enthalpies -1327.010866 Eh
Sum of electronic and thermal Free Energies -1327.075994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6741 5.7008 -2.5342 7.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5200 -124.7808 -104.9434 1.8478 7.2199 -0.4970

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