GENERAL INFO

Title: 000097856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62383
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: -660.326646742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9315 -0.5558 -0.5197 2.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7324 -56.3485 -72.5876 6.2382 -0.7398 3.5134

JOB |

Energies

Energy Value Units
SCF Done: -660.326636550 Eh
Zero-point correction 0.156967 Eh
Thermal correction to Energy 0.169808 Eh
Thermal correction to Enthalpy 0.170752 Eh
Thermal correction to Gibbs Free Energy 0.116750 Eh
Sum of electronic and zero-point Energies -660.169670 Eh
Sum of electronic and thermal Energies -660.156829 Eh
Sum of electronic and thermal Enthalpies -660.155885 Eh
Sum of electronic and thermal Free Energies -660.209886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8971 -0.5190 -0.6654 2.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1997 -56.3767 -72.9780 6.0397 0.4579 2.8897

Report data Creative Commons License
This HTML file Creative Commons License