GENERAL INFO

Title: 000258711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.335180175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1964 -2.3496 -0.0906 3.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1596 -64.3388 -84.8931 4.4935 -0.2943 0.0967

JOB |

Energies

Energy Value Units
SCF Done: -683.335184296 Eh
Zero-point correction 0.183485 Eh
Thermal correction to Energy 0.196693 Eh
Thermal correction to Enthalpy 0.197638 Eh
Thermal correction to Gibbs Free Energy 0.143248 Eh
Sum of electronic and zero-point Energies -683.151700 Eh
Sum of electronic and thermal Energies -683.138491 Eh
Sum of electronic and thermal Enthalpies -683.137547 Eh
Sum of electronic and thermal Free Energies -683.191936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2399 -2.2910 0.0044 3.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4152 -64.7231 -84.9045 4.6760 -0.0006 -0.0065

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