GENERAL INFO

Title: 000003134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -545.179165846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2093 -5.9117 -1.6367 8.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5412 -60.5616 -71.3957 2.1966 1.0931 3.0405

JOB |

Energies

Energy Value Units
SCF Done: -545.179173235 Eh
Zero-point correction 0.163736 Eh
Thermal correction to Energy 0.174205 Eh
Thermal correction to Enthalpy 0.175149 Eh
Thermal correction to Gibbs Free Energy 0.127141 Eh
Sum of electronic and zero-point Energies -545.015437 Eh
Sum of electronic and thermal Energies -545.004969 Eh
Sum of electronic and thermal Enthalpies -545.004025 Eh
Sum of electronic and thermal Free Energies -545.052032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7455 -6.5704 0.0179 8.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5446 -61.2233 -72.1941 -4.8778 0.0184 -0.0040

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