GENERAL INFO

Title: 000224832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N5O6
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: -1224.14552332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0594 -3.4474 -0.0008 4.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7702 -145.0800 -136.3332 -16.3611 0.0052 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1224.14552378 Eh
Zero-point correction 0.219313 Eh
Thermal correction to Energy 0.239426 Eh
Thermal correction to Enthalpy 0.240370 Eh
Thermal correction to Gibbs Free Energy 0.167376 Eh
Sum of electronic and zero-point Energies -1223.926211 Eh
Sum of electronic and thermal Energies -1223.906098 Eh
Sum of electronic and thermal Enthalpies -1223.905153 Eh
Sum of electronic and thermal Free Energies -1223.978148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0669 -3.4407 0.0008 4.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5366 -144.9744 -136.3332 16.6941 0.0056 -0.0006

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