GENERAL INFO

Title: 000252390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4
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: -720.425995446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3666 -1.8632 -3.2716 5.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4550 -83.7158 -83.7844 -0.9920 2.5800 6.3927

JOB |

Energies

Energy Value Units
SCF Done: -720.425993973 Eh
Zero-point correction 0.181860 Eh
Thermal correction to Energy 0.195265 Eh
Thermal correction to Enthalpy 0.196209 Eh
Thermal correction to Gibbs Free Energy 0.138437 Eh
Sum of electronic and zero-point Energies -720.244134 Eh
Sum of electronic and thermal Energies -720.230729 Eh
Sum of electronic and thermal Enthalpies -720.229785 Eh
Sum of electronic and thermal Free Energies -720.287557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4150 -1.2882 3.4773 5.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5171 -85.7013 -81.9590 1.3416 2.7275 -6.0675

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