GENERAL INFO

Title: 000280308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O6
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: -1054.71207479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7311 -8.6433 0.4347 11.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6171 -115.6954 -114.5962 20.6939 -2.1670 2.8063

JOB |

Energies

Energy Value Units
SCF Done: -1054.71207901 Eh
Zero-point correction 0.185390 Eh
Thermal correction to Energy 0.203517 Eh
Thermal correction to Enthalpy 0.204461 Eh
Thermal correction to Gibbs Free Energy 0.136921 Eh
Sum of electronic and zero-point Energies -1054.526689 Eh
Sum of electronic and thermal Energies -1054.508562 Eh
Sum of electronic and thermal Enthalpies -1054.507618 Eh
Sum of electronic and thermal Free Energies -1054.575158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9034 8.4970 0.0293 11.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1113 -117.1325 -114.2564 21.0134 0.8164 -2.2492

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