GENERAL INFO

Title: 000026420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 N 6 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: -1585.10394593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6450 -5.9842 0.2303 8.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1483 -164.9205 -187.6489 -2.5701 -2.7518 -0.1452

JOB |

Energies

Energy Value Units
SCF Done: -1585.10394756 Eh
Zero-point correction 0.304637 Eh
Thermal correction to Energy 0.331152 Eh
Thermal correction to Enthalpy 0.332096 Eh
Thermal correction to Gibbs Free Energy 0.243257 Eh
Sum of electronic and zero-point Energies -1584.799310 Eh
Sum of electronic and thermal Energies -1584.772796 Eh
Sum of electronic and thermal Enthalpies -1584.771851 Eh
Sum of electronic and thermal Free Energies -1584.860691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5824 -6.0462 -0.1024 8.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.8090 -164.2437 -187.5541 -1.9491 0.0342 0.2958

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