GENERAL INFO

Title: 000286559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N6O12
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: -2077.37005312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 -0.0279 0.0720 0.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2877 -254.9234 -249.3746 1.8066 7.3616 0.2125

JOB |

Energies

Energy Value Units
SCF Done: -2077.37004507 Eh
Zero-point correction 0.390389 Eh
Thermal correction to Energy 0.430259 Eh
Thermal correction to Enthalpy 0.431203 Eh
Thermal correction to Gibbs Free Energy 0.312688 Eh
Sum of electronic and zero-point Energies -2076.979656 Eh
Sum of electronic and thermal Energies -2076.939786 Eh
Sum of electronic and thermal Enthalpies -2076.938842 Eh
Sum of electronic and thermal Free Energies -2077.057357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7684 0.0565 0.0481 0.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9499 -254.6763 -248.9704 1.8862 -6.6832 -0.9825

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