GENERAL INFO

Title: /NF-SOL NF-SOL-P2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93392
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C8H6N4O5
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: -903.852683385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0451 -4.8393 -3.9051 6.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2616 -121.8321 -95.2888 5.5983 16.1009 -11.4379

JOB |

Energies

Energy Value Units
SCF Done: -903.852683385 Eh
Zero-point correction 0.154389 Eh
Thermal correction to Energy 0.168425 Eh
Thermal correction to Enthalpy 0.169369 Eh
Thermal correction to Gibbs Free Energy 0.110354 Eh
Sum of electronic and zero-point Energies -903.698294 Eh
Sum of electronic and thermal Energies -903.684258 Eh
Sum of electronic and thermal Enthalpies -903.683314 Eh
Sum of electronic and thermal Free Energies -903.742330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0451 -4.8394 -3.9051 6.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2614 -121.8321 -95.2888 5.5983 16.1009 -11.4379

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