GENERAL INFO

Title: 000238933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145100
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: -567.902063798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6088 1.7744 -0.2845 4.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3612 -74.8865 -64.3035 4.6231 -1.0175 -1.9113

JOB |

Energies

Energy Value Units
SCF Done: -567.902063415 Eh
Zero-point correction 0.142308 Eh
Thermal correction to Energy 0.153277 Eh
Thermal correction to Enthalpy 0.154221 Eh
Thermal correction to Gibbs Free Energy 0.104645 Eh
Sum of electronic and zero-point Energies -567.759756 Eh
Sum of electronic and thermal Energies -567.748786 Eh
Sum of electronic and thermal Enthalpies -567.747842 Eh
Sum of electronic and thermal Free Energies -567.797419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6243 -1.7410 0.2364 4.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6970 -74.7514 -64.3236 -4.7063 0.5984 -1.8217

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