GENERAL INFO

Title: 000026523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5 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: -844.610553091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5952 2.5311 -6.7560 7.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6689 -104.2237 -86.7641 6.1252 4.7622 0.2526

JOB |

Energies

Energy Value Units
SCF Done: -844.610548423 Eh
Zero-point correction 0.170753 Eh
Thermal correction to Energy 0.184823 Eh
Thermal correction to Enthalpy 0.185767 Eh
Thermal correction to Gibbs Free Energy 0.128454 Eh
Sum of electronic and zero-point Energies -844.439795 Eh
Sum of electronic and thermal Energies -844.425726 Eh
Sum of electronic and thermal Enthalpies -844.424781 Eh
Sum of electronic and thermal Free Energies -844.482094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7223 1.7696 6.6379 7.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4628 -105.7068 -83.4555 -3.8501 4.1052 -0.8730

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