GENERAL INFO

Title: 000283385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180242
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: -492.712415726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9140 -69.3190 -55.9269 -2.1472 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -492.712414409 Eh
Zero-point correction 0.139041 Eh
Thermal correction to Energy 0.148002 Eh
Thermal correction to Enthalpy 0.148947 Eh
Thermal correction to Gibbs Free Energy 0.103541 Eh
Sum of electronic and zero-point Energies -492.573374 Eh
Sum of electronic and thermal Energies -492.564412 Eh
Sum of electronic and thermal Enthalpies -492.563468 Eh
Sum of electronic and thermal Free Energies -492.608874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8380 -69.3949 -55.9269 -1.3297 0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License