GENERAL INFO

Title: 000228281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3
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: -646.483611133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2778 0.1548 -0.7389 1.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3287 -86.7845 -79.5190 0.8772 -5.4879 -1.3153

JOB |

Energies

Energy Value Units
SCF Done: -646.483642013 Eh
Zero-point correction 0.199926 Eh
Thermal correction to Energy 0.212954 Eh
Thermal correction to Enthalpy 0.213898 Eh
Thermal correction to Gibbs Free Energy 0.160069 Eh
Sum of electronic and zero-point Energies -646.283716 Eh
Sum of electronic and thermal Energies -646.270688 Eh
Sum of electronic and thermal Enthalpies -646.269744 Eh
Sum of electronic and thermal Free Energies -646.323573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3136 -0.2207 0.6543 1.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9287 -86.3305 -80.5813 -1.6006 5.2972 -2.0907

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