GENERAL INFO

Title: 000287758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N5O6
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: -1339.61764981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6896 -1.7195 -0.1399 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2617 -170.4166 -161.3222 6.4428 7.5905 13.7596

JOB |

Energies

Energy Value Units
SCF Done: -1339.61765010 Eh
Zero-point correction 0.259722 Eh
Thermal correction to Energy 0.282484 Eh
Thermal correction to Enthalpy 0.283428 Eh
Thermal correction to Gibbs Free Energy 0.204774 Eh
Sum of electronic and zero-point Energies -1339.357928 Eh
Sum of electronic and thermal Energies -1339.335166 Eh
Sum of electronic and thermal Enthalpies -1339.334222 Eh
Sum of electronic and thermal Free Energies -1339.412876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7108 1.4245 0.8670 4.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6864 -180.0676 -151.4792 -2.0700 -9.6166 3.4880

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