GENERAL INFO

Title: 000291443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O6
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: -1325.95896413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0644 2.3365 0.2988 7.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1673 -150.9821 -152.7155 4.0058 1.3296 -4.4812

JOB |

Energies

Energy Value Units
SCF Done: -1325.95890626 Eh
Zero-point correction 0.315292 Eh
Thermal correction to Energy 0.340037 Eh
Thermal correction to Enthalpy 0.340982 Eh
Thermal correction to Gibbs Free Energy 0.256433 Eh
Sum of electronic and zero-point Energies -1325.643614 Eh
Sum of electronic and thermal Energies -1325.618869 Eh
Sum of electronic and thermal Enthalpies -1325.617925 Eh
Sum of electronic and thermal Free Energies -1325.702473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3498 -1.1760 0.2470 7.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7001 -152.9413 -152.6351 12.9289 -0.9600 4.5951

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