GENERAL INFO

Title: 000229303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N4O6
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: -1053.55788513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9404 -3.4065 -0.7490 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3137 -124.5659 -119.7951 1.6289 13.1939 -7.5724

JOB |

Energies

Energy Value Units
SCF Done: -1053.55787644 Eh
Zero-point correction 0.163863 Eh
Thermal correction to Energy 0.180480 Eh
Thermal correction to Enthalpy 0.181425 Eh
Thermal correction to Gibbs Free Energy 0.118395 Eh
Sum of electronic and zero-point Energies -1053.394013 Eh
Sum of electronic and thermal Energies -1053.377396 Eh
Sum of electronic and thermal Enthalpies -1053.376452 Eh
Sum of electronic and thermal Free Energies -1053.439481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0927 -3.2526 0.8178 4.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8310 -128.6917 -114.6893 6.7471 11.1897 -2.2693

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