GENERAL INFO

Title: 000003140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: -974.972243697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4657 0.0045 -0.0206 1.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0979 -106.2848 -103.1006 -0.0095 -0.0699 0.0321

JOB |

Energies

Energy Value Units
SCF Done: -974.972243697 Eh
Zero-point correction 0.103449 Eh
Thermal correction to Energy 0.115927 Eh
Thermal correction to Enthalpy 0.116871 Eh
Thermal correction to Gibbs Free Energy 0.063719 Eh
Sum of electronic and zero-point Energies -974.868794 Eh
Sum of electronic and thermal Energies -974.856317 Eh
Sum of electronic and thermal Enthalpies -974.855373 Eh
Sum of electronic and thermal Free Energies -974.908525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4657 -0.0046 -0.0205 1.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3515 -106.2848 -103.1005 -0.0088 0.0685 -0.0310

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