GENERAL INFO

Title: 000073540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 4 O 5
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: -788.409994391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1682 0.3069 1.9785 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4856 -75.2365 -84.7823 1.1982 -3.9952 -0.9569

JOB |

Energies

Energy Value Units
SCF Done: -788.409983641 Eh
Zero-point correction 0.135434 Eh
Thermal correction to Energy 0.147345 Eh
Thermal correction to Enthalpy 0.148289 Eh
Thermal correction to Gibbs Free Energy 0.097810 Eh
Sum of electronic and zero-point Energies -788.274549 Eh
Sum of electronic and thermal Energies -788.262639 Eh
Sum of electronic and thermal Enthalpies -788.261695 Eh
Sum of electronic and thermal Free Energies -788.312173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 1.1016 1.6532 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1906 -78.3743 -82.9244 3.7568 -5.8846 -3.1625

Report data Creative Commons License
This HTML file Creative Commons License