GENERAL INFO

Title: /NF-BM NF-BM-R1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93416
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C3H5N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 2.350000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -432.226260871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6023 -1.3982 0.0028 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3295 -46.8714 -42.7644 6.7699 -0.0446 0.2274

JOB |

Energies

Energy Value Units
SCF Done: -432.226260871 Eh
Zero-point correction 0.097153 Eh
Thermal correction to Energy 0.104527 Eh
Thermal correction to Enthalpy 0.105472 Eh
Thermal correction to Gibbs Free Energy 0.064776 Eh
Sum of electronic and zero-point Energies -432.129108 Eh
Sum of electronic and thermal Energies -432.121733 Eh
Sum of electronic and thermal Enthalpies -432.120789 Eh
Sum of electronic and thermal Free Energies -432.161485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6023 -1.3982 0.0028 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3295 -46.8714 -42.7644 6.7699 -0.0446 0.2274

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