GENERAL INFO

Title: 000229914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141242
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: -721.589923931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6882 3.3072 -6.9080 8.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8278 -85.5299 -86.9614 -5.8838 20.0039 3.4230

JOB |

Energies

Energy Value Units
SCF Done: -721.589922591 Eh
Zero-point correction 0.200073 Eh
Thermal correction to Energy 0.215123 Eh
Thermal correction to Enthalpy 0.216067 Eh
Thermal correction to Gibbs Free Energy 0.156308 Eh
Sum of electronic and zero-point Energies -721.389849 Eh
Sum of electronic and thermal Energies -721.374800 Eh
Sum of electronic and thermal Enthalpies -721.373856 Eh
Sum of electronic and thermal Free Energies -721.433615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8217 7.5572 -0.5245 8.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8692 -80.2825 -83.4682 -17.3949 5.0555 -0.0640

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