GENERAL INFO

Title: 000097892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 5 O 11
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: -1713.93002659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1339 5.5728 1.5923 9.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6016 -209.7629 -179.5835 23.9440 -3.4065 0.5091

JOB |

Energies

Energy Value Units
SCF Done: -1713.93000508 Eh
Zero-point correction 0.254035 Eh
Thermal correction to Energy 0.281955 Eh
Thermal correction to Enthalpy 0.282900 Eh
Thermal correction to Gibbs Free Energy 0.192371 Eh
Sum of electronic and zero-point Energies -1713.675971 Eh
Sum of electronic and thermal Energies -1713.648050 Eh
Sum of electronic and thermal Enthalpies -1713.647106 Eh
Sum of electronic and thermal Free Energies -1713.737634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7559 -4.7060 -1.4794 9.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5789 -214.7657 -179.3929 -21.9004 2.6025 -0.2736

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