GENERAL INFO

Title: 000261843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168879
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: -683.238113668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0858 -2.4536 0.0167 2.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7852 -96.5279 -82.1914 12.9567 0.0653 0.4795

JOB |

Energies

Energy Value Units
SCF Done: -683.238102464 Eh
Zero-point correction 0.180440 Eh
Thermal correction to Energy 0.193153 Eh
Thermal correction to Enthalpy 0.194097 Eh
Thermal correction to Gibbs Free Energy 0.139998 Eh
Sum of electronic and zero-point Energies -683.057662 Eh
Sum of electronic and thermal Energies -683.044950 Eh
Sum of electronic and thermal Enthalpies -683.044005 Eh
Sum of electronic and thermal Free Energies -683.098104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4477 -2.2597 0.0000 2.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3408 -99.8605 -82.1844 8.2963 -0.0010 -0.0026

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