GENERAL INFO

Title: 000240176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15N5O6
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: -1570.22238590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6491 -2.9402 1.3717 7.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5000 -170.3699 -206.5057 4.4021 1.0781 3.8941

JOB |

Energies

Energy Value Units
SCF Done: -1570.22237427 Eh
Zero-point correction 0.338809 Eh
Thermal correction to Energy 0.365596 Eh
Thermal correction to Enthalpy 0.366540 Eh
Thermal correction to Gibbs Free Energy 0.279674 Eh
Sum of electronic and zero-point Energies -1569.883566 Eh
Sum of electronic and thermal Energies -1569.856779 Eh
Sum of electronic and thermal Enthalpies -1569.855835 Eh
Sum of electronic and thermal Free Energies -1569.942700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1966 0.0536 1.7146 7.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2116 -192.3100 -185.8792 5.1324 -2.0686 -18.9246

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