GENERAL INFO

Title: 000078487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 3 O 3
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: -582.635901100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2177 -3.9036 -0.0016 3.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9248 -57.9868 -60.8825 8.6049 0.0021 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -582.635906720 Eh
Zero-point correction 0.106598 Eh
Thermal correction to Energy 0.116660 Eh
Thermal correction to Enthalpy 0.117605 Eh
Thermal correction to Gibbs Free Energy 0.070012 Eh
Sum of electronic and zero-point Energies -582.529309 Eh
Sum of electronic and thermal Energies -582.519246 Eh
Sum of electronic and thermal Enthalpies -582.518302 Eh
Sum of electronic and thermal Free Energies -582.565894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1128 3.9080 0.0016 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4451 -58.9122 -60.8825 -9.6443 -0.0022 0.0011

Report data Creative Commons License
This HTML file Creative Commons License