GENERAL INFO

Title: 000265564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O3
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: -676.064600784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0840 -1.0267 0.0011 4.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0749 -65.9130 -74.5636 -0.9407 -0.0865 -0.1603

JOB |

Energies

Energy Value Units
SCF Done: -676.064595425 Eh
Zero-point correction 0.131250 Eh
Thermal correction to Energy 0.142308 Eh
Thermal correction to Enthalpy 0.143253 Eh
Thermal correction to Gibbs Free Energy 0.094243 Eh
Sum of electronic and zero-point Energies -675.933346 Eh
Sum of electronic and thermal Energies -675.922287 Eh
Sum of electronic and thermal Enthalpies -675.921343 Eh
Sum of electronic and thermal Free Energies -675.970353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0242 -1.2407 0.0159 4.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4596 -66.0668 -74.5642 2.2189 0.0911 0.0439

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