GENERAL INFO

Title: /DT-BM NF-BM-P2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93398
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C14H10N4O5
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: -1135.01737740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1968 -5.1869 -2.9691 5.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1364 -194.8914 -133.0009 -2.8027 6.1147 -18.5005

JOB |

Energies

Energy Value Units
SCF Done: -1135.01737740 Eh
Zero-point correction 0.235629 Eh
Thermal correction to Energy 0.254343 Eh
Thermal correction to Enthalpy 0.255287 Eh
Thermal correction to Gibbs Free Energy 0.185149 Eh
Sum of electronic and zero-point Energies -1134.781749 Eh
Sum of electronic and thermal Energies -1134.763034 Eh
Sum of electronic and thermal Enthalpies -1134.762090 Eh
Sum of electronic and thermal Free Energies -1134.832228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1969 -5.1869 -2.9690 5.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1364 -194.8916 -133.0009 -2.8034 6.1144 -18.5003

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