GENERAL INFO

Title: 000017292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11819
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: -567.982255670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8330 0.0012 -0.3299 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4481 -74.3910 -65.1033 -0.0797 -5.2967 0.1932

JOB |

Energies

Energy Value Units
SCF Done: -567.982254838 Eh
Zero-point correction 0.144502 Eh
Thermal correction to Energy 0.154759 Eh
Thermal correction to Enthalpy 0.155704 Eh
Thermal correction to Gibbs Free Energy 0.107916 Eh
Sum of electronic and zero-point Energies -567.837752 Eh
Sum of electronic and thermal Energies -567.827495 Eh
Sum of electronic and thermal Enthalpies -567.826551 Eh
Sum of electronic and thermal Free Energies -567.874339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 -0.0003 0.4480 0.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0510 -74.3950 -63.6055 -0.0009 4.5626 -0.0087

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