GENERAL INFO

Title: 000257571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161741
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: -676.083469183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6478 -1.5380 0.0162 4.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0788 -86.0616 -74.4560 6.6815 -0.0784 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -676.083473906 Eh
Zero-point correction 0.131337 Eh
Thermal correction to Energy 0.141561 Eh
Thermal correction to Enthalpy 0.142505 Eh
Thermal correction to Gibbs Free Energy 0.095695 Eh
Sum of electronic and zero-point Energies -675.952137 Eh
Sum of electronic and thermal Energies -675.941913 Eh
Sum of electronic and thermal Enthalpies -675.940969 Eh
Sum of electronic and thermal Free Energies -675.987779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6278 -1.5971 0.0201 4.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0043 -85.8999 -74.4552 -5.9510 0.0104 0.0248

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