GENERAL INFO

Title: 000151461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 3
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: -567.975921537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3089 0.7391 -0.5345 0.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0976 -72.8503 -63.7889 0.7413 -3.6467 -2.8578

JOB |

Energies

Energy Value Units
SCF Done: -567.975914874 Eh
Zero-point correction 0.143633 Eh
Thermal correction to Energy 0.154259 Eh
Thermal correction to Enthalpy 0.155203 Eh
Thermal correction to Gibbs Free Energy 0.106630 Eh
Sum of electronic and zero-point Energies -567.832282 Eh
Sum of electronic and thermal Energies -567.821656 Eh
Sum of electronic and thermal Enthalpies -567.820712 Eh
Sum of electronic and thermal Free Energies -567.869285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4901 0.5953 0.5766 0.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1048 -73.4257 -62.1250 -0.5321 -2.3822 1.9975

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