GENERAL INFO

Title: 000253627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O8
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: -1358.33196336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 -2.1505 4.2021 4.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0999 -163.1265 -150.0806 2.4446 7.4515 -3.2682

JOB |

Energies

Energy Value Units
SCF Done: -1358.33195420 Eh
Zero-point correction 0.238814 Eh
Thermal correction to Energy 0.261300 Eh
Thermal correction to Enthalpy 0.262244 Eh
Thermal correction to Gibbs Free Energy 0.182448 Eh
Sum of electronic and zero-point Energies -1358.093141 Eh
Sum of electronic and thermal Energies -1358.070655 Eh
Sum of electronic and thermal Enthalpies -1358.069710 Eh
Sum of electronic and thermal Free Energies -1358.149507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 -1.1843 -4.5782 4.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4024 -163.7457 -149.3311 -3.2333 5.5318 0.1601

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