GENERAL INFO

Title: 000169310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 4 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.925664281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0722 6.2193 0.0032 7.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6228 -62.2844 -73.0850 6.9525 -0.0068 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -748.925673671 Eh
Zero-point correction 0.097960 Eh
Thermal correction to Energy 0.109588 Eh
Thermal correction to Enthalpy 0.110532 Eh
Thermal correction to Gibbs Free Energy 0.058646 Eh
Sum of electronic and zero-point Energies -748.827714 Eh
Sum of electronic and thermal Energies -748.816086 Eh
Sum of electronic and thermal Enthalpies -748.815142 Eh
Sum of electronic and thermal Free Energies -748.867027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1199 -6.5031 0.0037 7.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6078 -61.4659 -73.0851 7.1392 0.0061 0.0055

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