GENERAL INFO

Title: 000099826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -977.465392976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3904 0.2099 0.0843 5.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9609 -121.2797 -100.3823 -1.0332 0.0551 0.3486

JOB |

Energies

Energy Value Units
SCF Done: -977.465386295 Eh
Zero-point correction 0.151793 Eh
Thermal correction to Energy 0.167475 Eh
Thermal correction to Enthalpy 0.168419 Eh
Thermal correction to Gibbs Free Energy 0.106730 Eh
Sum of electronic and zero-point Energies -977.313594 Eh
Sum of electronic and thermal Energies -977.297911 Eh
Sum of electronic and thermal Enthalpies -977.296967 Eh
Sum of electronic and thermal Free Energies -977.358656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3875 0.2880 0.0059 5.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4637 -121.2631 -100.3780 -1.0665 -0.0396 0.0113

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