GENERAL INFO

Title: 000277929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O6
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: -884.186876434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9262 -1.2789 0.0004 1.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3543 -121.0283 -88.8923 4.8272 0.0024 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -884.186870925 Eh
Zero-point correction 0.131964 Eh
Thermal correction to Energy 0.145411 Eh
Thermal correction to Enthalpy 0.146355 Eh
Thermal correction to Gibbs Free Energy 0.090723 Eh
Sum of electronic and zero-point Energies -884.054907 Eh
Sum of electronic and thermal Energies -884.041460 Eh
Sum of electronic and thermal Enthalpies -884.040516 Eh
Sum of electronic and thermal Free Energies -884.096148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9846 1.2348 0.0004 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9659 -121.4304 -88.8924 3.0131 -0.0025 -0.0016

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