GENERAL INFO

Title: 000232791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O3
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: -528.730358252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5564 0.0001 -0.2682 0.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2798 -67.9532 -56.8574 0.0010 -3.6290 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -528.730349515 Eh
Zero-point correction 0.116417 Eh
Thermal correction to Energy 0.125370 Eh
Thermal correction to Enthalpy 0.126315 Eh
Thermal correction to Gibbs Free Energy 0.081237 Eh
Sum of electronic and zero-point Energies -528.613933 Eh
Sum of electronic and thermal Energies -528.604979 Eh
Sum of electronic and thermal Enthalpies -528.604035 Eh
Sum of electronic and thermal Free Energies -528.649113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 0.0000 0.3449 0.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2026 -67.9542 -55.9478 0.0001 2.4677 0.0007

Report data Creative Commons License
This HTML file Creative Commons License