GENERAL INFO

Title: 000034925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 1
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: -621.570832146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0619 0.4426 1.7402 2.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9623 -61.7725 -80.3858 -1.4669 -9.4730 -0.8446

JOB |

Energies

Energy Value Units
SCF Done: -621.570831277 Eh
Zero-point correction 0.188860 Eh
Thermal correction to Energy 0.202082 Eh
Thermal correction to Enthalpy 0.203026 Eh
Thermal correction to Gibbs Free Energy 0.147643 Eh
Sum of electronic and zero-point Energies -621.381971 Eh
Sum of electronic and thermal Energies -621.368750 Eh
Sum of electronic and thermal Enthalpies -621.367805 Eh
Sum of electronic and thermal Free Energies -621.423188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0479 0.4378 1.7499 2.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7090 -61.7893 -80.3974 -1.1896 -9.3000 -0.6992

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