GENERAL INFO

Title: 000258805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O
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: -581.041054660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0158 3.1827 0.0001 3.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0971 -62.7279 -68.3642 13.1673 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -581.041068151 Eh
Zero-point correction 0.137264 Eh
Thermal correction to Energy 0.147623 Eh
Thermal correction to Enthalpy 0.148568 Eh
Thermal correction to Gibbs Free Energy 0.101404 Eh
Sum of electronic and zero-point Energies -580.903804 Eh
Sum of electronic and thermal Energies -580.893445 Eh
Sum of electronic and thermal Enthalpies -580.892500 Eh
Sum of electronic and thermal Free Energies -580.939664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 3.3406 -0.0001 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9638 -73.1009 -68.3648 -18.7912 0.0002 -0.0002

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