GENERAL INFO

Title: 000138453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 6
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: -810.319409492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5338 4.1049 0.9161 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8140 -86.4903 -78.3975 -5.2171 5.6931 -0.8165

JOB |

Energies

Energy Value Units
SCF Done: -810.319369497 Eh
Zero-point correction 0.159582 Eh
Thermal correction to Energy 0.174598 Eh
Thermal correction to Enthalpy 0.175542 Eh
Thermal correction to Gibbs Free Energy 0.117478 Eh
Sum of electronic and zero-point Energies -810.159787 Eh
Sum of electronic and thermal Energies -810.144772 Eh
Sum of electronic and thermal Enthalpies -810.143827 Eh
Sum of electronic and thermal Free Energies -810.201891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4821 -3.9784 1.3834 4.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2001 -85.9236 -78.5256 -5.5362 -4.7460 1.8766

Report data Creative Commons License
This HTML file Creative Commons License