GENERAL INFO

Title: 000291351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181927
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: -683.179241888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5284 4.0595 -2.2559 6.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7068 -77.4155 -90.1441 12.0519 -12.7748 2.2209

JOB |

Energies

Energy Value Units
SCF Done: -683.179244034 Eh
Zero-point correction 0.180711 Eh
Thermal correction to Energy 0.193866 Eh
Thermal correction to Enthalpy 0.194811 Eh
Thermal correction to Gibbs Free Energy 0.141138 Eh
Sum of electronic and zero-point Energies -682.998534 Eh
Sum of electronic and thermal Energies -682.985378 Eh
Sum of electronic and thermal Enthalpies -682.984433 Eh
Sum of electronic and thermal Free Energies -683.038106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4252 -4.6119 1.1060 6.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5766 -81.7076 -83.0100 -17.4883 4.4302 1.8190

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