GENERAL INFO

Title: 000261155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N7O12
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: -1900.68379852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 -0.7429 -0.1312 0.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7218 -210.9177 -217.5525 0.1405 -1.5948 0.9148

JOB |

Energies

Energy Value Units
SCF Done: -1900.68378105 Eh
Zero-point correction 0.308135 Eh
Thermal correction to Energy 0.342046 Eh
Thermal correction to Enthalpy 0.342990 Eh
Thermal correction to Gibbs Free Energy 0.238500 Eh
Sum of electronic and zero-point Energies -1900.375646 Eh
Sum of electronic and thermal Energies -1900.341736 Eh
Sum of electronic and thermal Enthalpies -1900.340791 Eh
Sum of electronic and thermal Free Energies -1900.445281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -0.0346 -0.7537 0.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6708 -217.7259 -210.8283 1.5512 -0.0720 0.1136

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