GENERAL INFO

Title: 000025609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4
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: -564.670288792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0008 5.5932 5.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0231 -87.7210 -69.1920 0.0074 -0.0043 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -564.670288795 Eh
Zero-point correction 0.126578 Eh
Thermal correction to Energy 0.140157 Eh
Thermal correction to Enthalpy 0.141101 Eh
Thermal correction to Gibbs Free Energy 0.087053 Eh
Sum of electronic and zero-point Energies -564.543711 Eh
Sum of electronic and thermal Energies -564.530132 Eh
Sum of electronic and thermal Enthalpies -564.529188 Eh
Sum of electronic and thermal Free Energies -564.583236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0008 5.5932 5.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0231 -87.7210 -70.4451 -0.0001 0.0038 -0.0020

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