GENERAL INFO

Title: 000186772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -529.892834355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 -0.9157 -1.0954 1.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6992 -64.9359 -57.6036 -7.6080 -3.6423 0.5055

JOB |

Energies

Energy Value Units
SCF Done: -529.892804065 Eh
Zero-point correction 0.136471 Eh
Thermal correction to Energy 0.147110 Eh
Thermal correction to Enthalpy 0.148054 Eh
Thermal correction to Gibbs Free Energy 0.100232 Eh
Sum of electronic and zero-point Energies -529.756333 Eh
Sum of electronic and thermal Energies -529.745694 Eh
Sum of electronic and thermal Enthalpies -529.744750 Eh
Sum of electronic and thermal Free Energies -529.792572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8534 0.7578 -1.1109 1.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7050 -66.7601 -57.8917 -5.8969 3.8275 0.6596

Report data Creative Commons License
This HTML file Creative Commons License