GENERAL INFO

Title: 000263415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N5O4
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: -805.260757672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7981 2.0792 0.0082 5.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7936 -86.9117 -82.6302 -6.7971 -0.0337 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -805.260740434 Eh
Zero-point correction 0.129008 Eh
Thermal correction to Energy 0.141339 Eh
Thermal correction to Enthalpy 0.142283 Eh
Thermal correction to Gibbs Free Energy 0.089749 Eh
Sum of electronic and zero-point Energies -805.131732 Eh
Sum of electronic and thermal Energies -805.119402 Eh
Sum of electronic and thermal Enthalpies -805.118458 Eh
Sum of electronic and thermal Free Energies -805.170992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2610 3.0320 0.0047 5.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2054 -90.1648 -82.6299 -9.8167 -0.0133 -0.0125

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