GENERAL INFO

Title: 000237410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O2
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: -452.306736804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6096 -1.1446 0.0062 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8453 -42.1774 -51.2294 3.9446 0.0167 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -452.306734346 Eh
Zero-point correction 0.088022 Eh
Thermal correction to Energy 0.095331 Eh
Thermal correction to Enthalpy 0.096275 Eh
Thermal correction to Gibbs Free Energy 0.055736 Eh
Sum of electronic and zero-point Energies -452.218713 Eh
Sum of electronic and thermal Energies -452.211404 Eh
Sum of electronic and thermal Enthalpies -452.210459 Eh
Sum of electronic and thermal Free Energies -452.250999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6451 0.9903 0.0068 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4182 -41.9637 -51.2294 2.8430 -0.0136 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License