GENERAL INFO

Title: 000259597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N6O10
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: -1657.28833629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2863 2.8113 -10.5156 11.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4220 -196.4152 -177.6387 21.5398 7.6563 6.8898

JOB |

Energies

Energy Value Units
SCF Done: -1657.28834270 Eh
Zero-point correction 0.286051 Eh
Thermal correction to Energy 0.313442 Eh
Thermal correction to Enthalpy 0.314386 Eh
Thermal correction to Gibbs Free Energy 0.222834 Eh
Sum of electronic and zero-point Energies -1657.002292 Eh
Sum of electronic and thermal Energies -1656.974901 Eh
Sum of electronic and thermal Enthalpies -1656.973957 Eh
Sum of electronic and thermal Free Energies -1657.065508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3621 8.4606 6.2189 11.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1188 -197.3979 -173.6854 -15.0771 8.5993 5.4433

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