GENERAL INFO

Title: 000272636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O4
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: -682.277084540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6238 0.0299 -1.9235 5.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0967 -51.5666 -79.5996 3.7760 0.4438 2.1917

JOB |

Energies

Energy Value Units
SCF Done: -682.277081558 Eh
Zero-point correction 0.173317 Eh
Thermal correction to Energy 0.187214 Eh
Thermal correction to Enthalpy 0.188158 Eh
Thermal correction to Gibbs Free Energy 0.131267 Eh
Sum of electronic and zero-point Energies -682.103765 Eh
Sum of electronic and thermal Energies -682.089868 Eh
Sum of electronic and thermal Enthalpies -682.088923 Eh
Sum of electronic and thermal Free Energies -682.145815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7572 -2.4755 -2.1994 5.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8799 -58.3627 -79.8277 -13.5888 -0.9019 0.4979

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