GENERAL INFO

Title: 000299005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9N3O9
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: -1454.39748175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9564 2.1690 -2.2006 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5533 -170.2207 -159.4872 8.3041 -13.9644 -11.8772

JOB |

Energies

Energy Value Units
SCF Done: -1454.39751856 Eh
Zero-point correction 0.237814 Eh
Thermal correction to Energy 0.261801 Eh
Thermal correction to Enthalpy 0.262745 Eh
Thermal correction to Gibbs Free Energy 0.182886 Eh
Sum of electronic and zero-point Energies -1454.159705 Eh
Sum of electronic and thermal Energies -1454.135718 Eh
Sum of electronic and thermal Enthalpies -1454.134774 Eh
Sum of electronic and thermal Free Energies -1454.214633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7466 1.7448 2.0902 3.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4787 -170.4833 -156.4365 4.0213 -3.7385 13.7901

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