GENERAL INFO

Title: 000259821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.746976495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2964 -0.0002 0.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9048 -60.8920 -58.9977 -0.0003 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -492.746976497 Eh
Zero-point correction 0.137935 Eh
Thermal correction to Energy 0.147632 Eh
Thermal correction to Enthalpy 0.148576 Eh
Thermal correction to Gibbs Free Energy 0.102883 Eh
Sum of electronic and zero-point Energies -492.609041 Eh
Sum of electronic and thermal Energies -492.599344 Eh
Sum of electronic and thermal Enthalpies -492.598400 Eh
Sum of electronic and thermal Free Energies -492.644093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2964 0.0002 0.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9049 -60.8923 -58.9977 0.0000 0.0002 -0.0005

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