GENERAL INFO

Title: 000112693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 5 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: -1108.77401782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8462 -3.2020 -0.0007 8.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8004 -118.7755 -116.1948 3.3105 0.0066 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1108.77402305 Eh
Zero-point correction 0.176995 Eh
Thermal correction to Energy 0.195755 Eh
Thermal correction to Enthalpy 0.196699 Eh
Thermal correction to Gibbs Free Energy 0.127642 Eh
Sum of electronic and zero-point Energies -1108.597028 Eh
Sum of electronic and thermal Energies -1108.578268 Eh
Sum of electronic and thermal Enthalpies -1108.577324 Eh
Sum of electronic and thermal Free Energies -1108.646381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7645 3.3954 -0.0007 8.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7907 -118.3687 -116.1949 2.3368 -0.0055 -0.0019

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