GENERAL INFO

Title: 000294654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186065
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: -683.231674302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7477 3.8862 -0.0566 5.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8390 -68.5564 -82.4918 10.2047 -0.3245 0.4366

JOB |

Energies

Energy Value Units
SCF Done: -683.231680335 Eh
Zero-point correction 0.181875 Eh
Thermal correction to Energy 0.194779 Eh
Thermal correction to Enthalpy 0.195723 Eh
Thermal correction to Gibbs Free Energy 0.142080 Eh
Sum of electronic and zero-point Energies -683.049806 Eh
Sum of electronic and thermal Energies -683.036902 Eh
Sum of electronic and thermal Enthalpies -683.035957 Eh
Sum of electronic and thermal Free Energies -683.089600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 3.9933 0.0080 5.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9060 -68.9860 -82.4933 11.5109 -0.0282 0.0032

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