GENERAL INFO

Title: 000107644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 5 O 8
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: -1722.00334153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8549 -1.3062 13.9790 14.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3712 -182.3322 -214.6293 -41.0093 12.5489 32.9242

JOB |

Energies

Energy Value Units
SCF Done: -1722.00340457 Eh
Zero-point correction 0.374476 Eh
Thermal correction to Energy 0.403315 Eh
Thermal correction to Enthalpy 0.404259 Eh
Thermal correction to Gibbs Free Energy 0.313435 Eh
Sum of electronic and zero-point Energies -1721.628929 Eh
Sum of electronic and thermal Energies -1721.600090 Eh
Sum of electronic and thermal Enthalpies -1721.599146 Eh
Sum of electronic and thermal Free Energies -1721.689970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2826 -6.4835 12.2715 14.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4606 -208.4273 -187.5257 -46.2580 -3.7596 29.3225

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