GENERAL INFO

Title: /AB-DB Nitrofurans - Nifuratel 0 Nitrofurans - Nifuratel 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500700
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H11N3O5S
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: -1326.13617267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0913 -4.8452 -0.2642 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6325 -124.5211 -110.6808 -48.6699 -5.6569 2.7141

JOB |

Energies

Energy Value Units
SCF Done: -1326.13617267 Eh
Zero-point correction 0.218839 Eh
Thermal correction to Energy 0.236905 Eh
Thermal correction to Enthalpy 0.237849 Eh
Thermal correction to Gibbs Free Energy 0.168627 Eh
Sum of electronic and zero-point Energies -1325.917334 Eh
Sum of electronic and thermal Energies -1325.899268 Eh
Sum of electronic and thermal Enthalpies -1325.898324 Eh
Sum of electronic and thermal Free Energies -1325.967546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0913 -4.8452 -0.2642 7.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6324 -124.5212 -110.6808 -48.6699 -5.6569 2.7141

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