GENERAL INFO

Title: 000224565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3
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: -645.244464448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1690 -1.3343 -0.4299 1.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7848 -81.6857 -74.9418 -11.2241 0.2596 2.3365

JOB |

Energies

Energy Value Units
SCF Done: -645.244471923 Eh
Zero-point correction 0.176440 Eh
Thermal correction to Energy 0.189128 Eh
Thermal correction to Enthalpy 0.190072 Eh
Thermal correction to Gibbs Free Energy 0.137353 Eh
Sum of electronic and zero-point Energies -645.068031 Eh
Sum of electronic and thermal Energies -645.055344 Eh
Sum of electronic and thermal Enthalpies -645.054400 Eh
Sum of electronic and thermal Free Energies -645.107119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3970 1.0908 -0.4367 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5217 -85.4349 -74.6828 -7.5987 0.1530 -1.5404

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