GENERAL INFO

Title: /NF-SOL NF-SOL-R1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93396
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= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -432.233833872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 -1.6378 0.0428 2.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3996 -47.0289 -42.5431 7.4038 -0.1278 0.0687

JOB |

Energies

Energy Value Units
SCF Done: -432.233833872 Eh
Zero-point correction 0.097075 Eh
Thermal correction to Energy 0.104429 Eh
Thermal correction to Enthalpy 0.105373 Eh
Thermal correction to Gibbs Free Energy 0.064707 Eh
Sum of electronic and zero-point Energies -432.136759 Eh
Sum of electronic and thermal Energies -432.129405 Eh
Sum of electronic and thermal Enthalpies -432.128461 Eh
Sum of electronic and thermal Free Energies -432.169127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 -1.6378 0.0428 2.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3996 -47.0288 -42.5431 7.4038 -0.1278 0.0687

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