GENERAL INFO

Title: 000241319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N6O5
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: -1281.62328370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 3.6400 -1.6644 4.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8233 -159.7954 -153.9213 0.0057 0.0058 4.6829

JOB |

Energies

Energy Value Units
SCF Done: -1281.62317766 Eh
Zero-point correction 0.263954 Eh
Thermal correction to Energy 0.285320 Eh
Thermal correction to Enthalpy 0.286264 Eh
Thermal correction to Gibbs Free Energy 0.206983 Eh
Sum of electronic and zero-point Energies -1281.359224 Eh
Sum of electronic and thermal Energies -1281.337858 Eh
Sum of electronic and thermal Enthalpies -1281.336914 Eh
Sum of electronic and thermal Free Energies -1281.416194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -4.0019 0.0419 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8289 -161.7887 -151.3935 -0.0009 -0.0086 0.0366

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