GENERAL INFO

Title: 000296624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3
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: -567.881521163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6696 -0.2846 -0.7308 6.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9379 -67.5478 -63.4186 3.7133 11.2305 -1.1301

JOB |

Energies

Energy Value Units
SCF Done: -567.881564750 Eh
Zero-point correction 0.143540 Eh
Thermal correction to Energy 0.153745 Eh
Thermal correction to Enthalpy 0.154689 Eh
Thermal correction to Gibbs Free Energy 0.107587 Eh
Sum of electronic and zero-point Energies -567.738025 Eh
Sum of electronic and thermal Energies -567.727820 Eh
Sum of electronic and thermal Enthalpies -567.726876 Eh
Sum of electronic and thermal Free Energies -567.773977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7106 0.0243 -0.2686 6.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6966 -66.9842 -62.0095 5.9359 9.6154 0.9350

Report data Creative Commons License
This HTML file Creative Commons License