GENERAL INFO

Title: 000234601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138078
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: -720.382138509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3986 0.1904 -0.1021 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4848 -78.7526 -79.9025 5.9538 1.8549 0.4868

JOB |

Energies

Energy Value Units
SCF Done: -720.382113891 Eh
Zero-point correction 0.179420 Eh
Thermal correction to Energy 0.193836 Eh
Thermal correction to Enthalpy 0.194781 Eh
Thermal correction to Gibbs Free Energy 0.135661 Eh
Sum of electronic and zero-point Energies -720.202694 Eh
Sum of electronic and thermal Energies -720.188278 Eh
Sum of electronic and thermal Enthalpies -720.187333 Eh
Sum of electronic and thermal Free Energies -720.246453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3279 -0.8140 0.0194 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3685 -80.2537 -80.0724 -4.3763 -0.0528 0.0351

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