GENERAL INFO

Title: 000299651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187870
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: -581.082529947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3544 5.1862 -0.0006 9.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0188 -71.1652 -71.4994 14.0632 0.0138 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -581.082546248 Eh
Zero-point correction 0.137994 Eh
Thermal correction to Energy 0.150111 Eh
Thermal correction to Enthalpy 0.151055 Eh
Thermal correction to Gibbs Free Energy 0.099696 Eh
Sum of electronic and zero-point Energies -580.944552 Eh
Sum of electronic and thermal Energies -580.932435 Eh
Sum of electronic and thermal Enthalpies -580.931491 Eh
Sum of electronic and thermal Free Energies -580.982850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6839 -6.1358 -0.0006 9.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7802 -75.4348 -71.4998 -12.8622 -0.0036 -0.0005

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