GENERAL INFO

Title: 000270413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O9
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: -1474.29050747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2340 -5.4889 -7.4381 9.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1597 -150.2818 -169.3597 1.0779 6.2178 -8.7078

JOB |

Energies

Energy Value Units
SCF Done: -1474.29051696 Eh
Zero-point correction 0.293065 Eh
Thermal correction to Energy 0.319912 Eh
Thermal correction to Enthalpy 0.320856 Eh
Thermal correction to Gibbs Free Energy 0.231836 Eh
Sum of electronic and zero-point Energies -1473.997452 Eh
Sum of electronic and thermal Energies -1473.970605 Eh
Sum of electronic and thermal Enthalpies -1473.969661 Eh
Sum of electronic and thermal Free Energies -1474.058681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9827 -3.5476 8.5687 9.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9097 -145.5587 -173.0434 5.6107 -1.5121 2.9582

Report data Creative Commons License
This HTML file Creative Commons License