GENERAL INFO

Title: 000146939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 6 O 4
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: -1399.27226767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1714 -2.6101 -1.0696 6.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4653 -149.2679 -172.7878 18.7719 0.3339 -2.0472

JOB |

Energies

Energy Value Units
SCF Done: -1399.27230548 Eh
Zero-point correction 0.337115 Eh
Thermal correction to Energy 0.362790 Eh
Thermal correction to Enthalpy 0.363734 Eh
Thermal correction to Gibbs Free Energy 0.279075 Eh
Sum of electronic and zero-point Energies -1398.935190 Eh
Sum of electronic and thermal Energies -1398.909515 Eh
Sum of electronic and thermal Enthalpies -1398.908571 Eh
Sum of electronic and thermal Free Energies -1398.993230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0507 2.8456 1.1577 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5791 -150.8815 -173.0640 -19.0310 -0.9078 -2.1870

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