GENERAL INFO

Title: OOCPZCOO2-_with_IR_vib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413688
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C6H8N2O4
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: -2 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -644.510397566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0014 -0.0031 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5226 -89.0805 -75.4804 0.0004 -8.4646 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -644.510397566 Eh
Zero-point correction 0.151515 Eh
Thermal correction to Energy 0.161661 Eh
Thermal correction to Enthalpy 0.162605 Eh
Thermal correction to Gibbs Free Energy 0.114449 Eh
Sum of electronic and zero-point Energies -644.358882 Eh
Sum of electronic and thermal Energies -644.348737 Eh
Sum of electronic and thermal Enthalpies -644.347793 Eh
Sum of electronic and thermal Free Energies -644.395948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0014 -0.0031 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5226 -89.0805 -75.4804 0.0004 -8.4646 0.0042

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