GENERAL INFO

Title: 000135704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 4
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: -660.259490607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5925 -0.6441 -2.0701 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0071 -81.8809 -73.0384 -2.4133 0.9746 2.0547

JOB |

Energies

Energy Value Units
SCF Done: -660.259490908 Eh
Zero-point correction 0.155528 Eh
Thermal correction to Energy 0.168804 Eh
Thermal correction to Enthalpy 0.169748 Eh
Thermal correction to Gibbs Free Energy 0.113164 Eh
Sum of electronic and zero-point Energies -660.103963 Eh
Sum of electronic and thermal Energies -660.090687 Eh
Sum of electronic and thermal Enthalpies -660.089743 Eh
Sum of electronic and thermal Free Energies -660.146327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5902 -0.6511 -2.0686 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9539 -81.8877 -73.1462 -2.4525 0.8747 2.0332

Report data Creative Commons License
This HTML file Creative Commons License