GENERAL INFO

Title: 000286476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N8O5
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: -1392.29936471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7377 3.0562 2.4482 8.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7644 -171.5221 -164.2178 9.0488 -12.2801 18.7485

JOB |

Energies

Energy Value Units
SCF Done: -1392.29935958 Eh
Zero-point correction 0.302471 Eh
Thermal correction to Energy 0.326429 Eh
Thermal correction to Enthalpy 0.327373 Eh
Thermal correction to Gibbs Free Energy 0.245831 Eh
Sum of electronic and zero-point Energies -1391.996889 Eh
Sum of electronic and thermal Energies -1391.972930 Eh
Sum of electronic and thermal Enthalpies -1391.971986 Eh
Sum of electronic and thermal Free Energies -1392.053528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6506 -0.5245 -0.3296 8.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1487 -168.5195 -168.9599 -9.7092 7.1419 21.2555

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