GENERAL INFO

Title: 000284879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179560
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: -645.127618405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7695 -2.7253 -3.5342 5.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7251 -71.2030 -85.0517 16.2610 5.5485 -4.0071

JOB |

Energies

Energy Value Units
SCF Done: -645.127656385 Eh
Zero-point correction 0.175421 Eh
Thermal correction to Energy 0.187765 Eh
Thermal correction to Enthalpy 0.188709 Eh
Thermal correction to Gibbs Free Energy 0.137386 Eh
Sum of electronic and zero-point Energies -644.952235 Eh
Sum of electronic and thermal Energies -644.939892 Eh
Sum of electronic and thermal Enthalpies -644.938947 Eh
Sum of electronic and thermal Free Energies -644.990271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8692 3.2951 1.3272 5.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9180 -70.7059 -79.0684 -18.4234 -3.2518 0.2880

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