GENERAL INFO

Title: 000004509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 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: -902.382449061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3249 1.1061 -0.0034 4.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9506 -107.2758 -94.1862 -10.1779 0.0039 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -902.382451928 Eh
Zero-point correction 0.149053 Eh
Thermal correction to Energy 0.163429 Eh
Thermal correction to Enthalpy 0.164373 Eh
Thermal correction to Gibbs Free Energy 0.105653 Eh
Sum of electronic and zero-point Energies -902.233399 Eh
Sum of electronic and thermal Energies -902.219023 Eh
Sum of electronic and thermal Enthalpies -902.218079 Eh
Sum of electronic and thermal Free Energies -902.276799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3048 1.1823 0.0034 4.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3691 -107.6102 -94.1862 10.4845 0.0039 -0.0039

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