GENERAL INFO

Title: /AB-DB Nitrofurans - Nifurzide 0 Nitrofurans - Nifurzide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500458
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H8N4O6S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1530.39133858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5386 -14.8259 -0.0013 15.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8515 -131.7261 -134.1724 22.6854 0.0637 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1530.39133858 Eh
Zero-point correction 0.204245 Eh
Thermal correction to Energy 0.223727 Eh
Thermal correction to Enthalpy 0.224671 Eh
Thermal correction to Gibbs Free Energy 0.152449 Eh
Sum of electronic and zero-point Energies -1530.187093 Eh
Sum of electronic and thermal Energies -1530.167611 Eh
Sum of electronic and thermal Enthalpies -1530.166667 Eh
Sum of electronic and thermal Free Energies -1530.238890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5386 -14.8258 -0.0013 15.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8516 -131.7261 -134.1724 22.6856 0.0637 -0.0030

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