GENERAL INFO

Title: 000274256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N6O6
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: -1663.57760132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1388 -1.6396 2.1760 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.7197 -179.4827 -212.3329 -24.7088 2.8154 -2.0269

JOB |

Energies

Energy Value Units
SCF Done: -1663.57768280 Eh
Zero-point correction 0.359737 Eh
Thermal correction to Energy 0.388986 Eh
Thermal correction to Enthalpy 0.389930 Eh
Thermal correction to Gibbs Free Energy 0.295990 Eh
Sum of electronic and zero-point Energies -1663.217946 Eh
Sum of electronic and thermal Energies -1663.188697 Eh
Sum of electronic and thermal Enthalpies -1663.187753 Eh
Sum of electronic and thermal Free Energies -1663.281693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4793 -2.1365 -1.4022 2.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5096 -178.3121 -208.8541 2.6559 -2.0748 -11.8845

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