GENERAL INFO

Title: 000169505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5
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: -505.933797524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3093 -6.3172 0.0025 6.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3055 -60.8853 -66.1914 0.6224 -0.0024 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -505.933732395 Eh
Zero-point correction 0.135353 Eh
Thermal correction to Energy 0.144372 Eh
Thermal correction to Enthalpy 0.145316 Eh
Thermal correction to Gibbs Free Energy 0.100863 Eh
Sum of electronic and zero-point Energies -505.798379 Eh
Sum of electronic and thermal Energies -505.789361 Eh
Sum of electronic and thermal Enthalpies -505.788416 Eh
Sum of electronic and thermal Free Energies -505.832869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7062 6.5061 0.0025 6.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6650 -61.7019 -66.1906 0.5265 0.0020 0.0002

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