GENERAL INFO

Title: 000282590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O5
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: -1056.92097148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0571 2.2294 0.0023 7.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4481 -139.2284 -118.3448 12.4281 0.0076 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1056.92097195 Eh
Zero-point correction 0.214595 Eh
Thermal correction to Energy 0.233189 Eh
Thermal correction to Enthalpy 0.234133 Eh
Thermal correction to Gibbs Free Energy 0.165758 Eh
Sum of electronic and zero-point Energies -1056.706377 Eh
Sum of electronic and thermal Energies -1056.687783 Eh
Sum of electronic and thermal Enthalpies -1056.686839 Eh
Sum of electronic and thermal Free Energies -1056.755214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0594 2.2220 -0.0003 7.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2516 -139.3978 -118.3448 12.2224 0.0008 -0.0002

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