GENERAL INFO

Title: /DT-BM NF-BM-R1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93402
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= 2.453000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -432.226528694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6089 -1.4063 0.0033 2.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3646 -46.8736 -42.7585 6.7918 -0.0463 0.2271

JOB |

Energies

Energy Value Units
SCF Done: -432.226528694 Eh
Zero-point correction 0.097154 Eh
Thermal correction to Energy 0.104525 Eh
Thermal correction to Enthalpy 0.105469 Eh
Thermal correction to Gibbs Free Energy 0.064801 Eh
Sum of electronic and zero-point Energies -432.129375 Eh
Sum of electronic and thermal Energies -432.122004 Eh
Sum of electronic and thermal Enthalpies -432.121060 Eh
Sum of electronic and thermal Free Energies -432.161728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6089 -1.4063 0.0033 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3646 -46.8736 -42.7585 6.7918 -0.0463 0.2271

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