GENERAL INFO

Title: 000296963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -721.526250847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 0.0086 -0.0035 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6295 -91.7564 -78.5973 -0.4670 -0.1734 -10.0021

JOB |

Energies

Energy Value Units
SCF Done: -721.526254553 Eh
Zero-point correction 0.201892 Eh
Thermal correction to Energy 0.216684 Eh
Thermal correction to Enthalpy 0.217628 Eh
Thermal correction to Gibbs Free Energy 0.158841 Eh
Sum of electronic and zero-point Energies -721.324363 Eh
Sum of electronic and thermal Energies -721.309571 Eh
Sum of electronic and thermal Enthalpies -721.308627 Eh
Sum of electronic and thermal Free Energies -721.367414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3784 -0.0170 0.0033 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6230 -91.3627 -78.9295 -1.3677 0.5197 10.2013

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