GENERAL INFO

Title: 000229065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141866
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: -683.209224908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5835 1.5276 -1.2071 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6517 -83.4097 -85.0591 -0.1241 3.0555 10.4564

JOB |

Energies

Energy Value Units
SCF Done: -683.209224651 Eh
Zero-point correction 0.179271 Eh
Thermal correction to Energy 0.192856 Eh
Thermal correction to Enthalpy 0.193800 Eh
Thermal correction to Gibbs Free Energy 0.137186 Eh
Sum of electronic and zero-point Energies -683.029954 Eh
Sum of electronic and thermal Energies -683.016369 Eh
Sum of electronic and thermal Enthalpies -683.015425 Eh
Sum of electronic and thermal Free Energies -683.072039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5531 -1.9009 0.4614 2.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6659 -91.5488 -76.7160 1.2315 -2.0086 7.0071

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