GENERAL INFO

Title: /AB-DB Nitrofurans - Furaltadone +1 Nitrofurans - Furaltadone +1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500275
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H17N4O6
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: -1175.68434088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.2935 5.2916 0.4550 23.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1229 -151.7167 -113.8748 45.3706 1.1100 -2.1159

JOB |

Energies

Energy Value Units
SCF Done: -1175.68434088 Eh
Zero-point correction 0.321798 Eh
Thermal correction to Energy 0.341765 Eh
Thermal correction to Enthalpy 0.342709 Eh
Thermal correction to Gibbs Free Energy 0.269817 Eh
Sum of electronic and zero-point Energies -1175.362543 Eh
Sum of electronic and thermal Energies -1175.342576 Eh
Sum of electronic and thermal Enthalpies -1175.341632 Eh
Sum of electronic and thermal Free Energies -1175.414524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.2935 5.2916 0.4551 23.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1231 -151.7167 -113.8748 45.3706 1.1100 -2.1159

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