GENERAL INFO

Title: 000287239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.349597759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3750 0.1256 -0.1689 4.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5278 -91.7089 -85.5062 13.7946 -4.3106 2.3285

JOB |

Energies

Energy Value Units
SCF Done: -758.349575849 Eh
Zero-point correction 0.183829 Eh
Thermal correction to Energy 0.198486 Eh
Thermal correction to Enthalpy 0.199430 Eh
Thermal correction to Gibbs Free Energy 0.140127 Eh
Sum of electronic and zero-point Energies -758.165747 Eh
Sum of electronic and thermal Energies -758.151090 Eh
Sum of electronic and thermal Enthalpies -758.150146 Eh
Sum of electronic and thermal Free Energies -758.209449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3722 0.2463 -0.0835 4.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7340 -92.9101 -84.7460 -13.9295 -0.0494 -0.1240

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