GENERAL INFO

Title: 000081952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 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: -978.599960922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4733 -0.2351 -0.5603 5.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1441 -128.8463 -105.3836 -2.1708 -7.2336 4.3046

JOB |

Energies

Energy Value Units
SCF Done: -978.599929462 Eh
Zero-point correction 0.174473 Eh
Thermal correction to Energy 0.190751 Eh
Thermal correction to Enthalpy 0.191696 Eh
Thermal correction to Gibbs Free Energy 0.129628 Eh
Sum of electronic and zero-point Energies -978.425456 Eh
Sum of electronic and thermal Energies -978.409178 Eh
Sum of electronic and thermal Enthalpies -978.408234 Eh
Sum of electronic and thermal Free Energies -978.470302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3524 0.2864 -1.2644 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6442 -129.6716 -102.4496 0.2130 -7.4729 -0.1354

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