GENERAL INFO

Title: 000149553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -604.103843260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5940 0.2879 0.0001 6.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2858 -72.3737 -86.2749 -9.8482 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -604.103843697 Eh
Zero-point correction 0.166260 Eh
Thermal correction to Energy 0.176871 Eh
Thermal correction to Enthalpy 0.177815 Eh
Thermal correction to Gibbs Free Energy 0.130158 Eh
Sum of electronic and zero-point Energies -603.937584 Eh
Sum of electronic and thermal Energies -603.926973 Eh
Sum of electronic and thermal Enthalpies -603.926029 Eh
Sum of electronic and thermal Free Energies -603.973685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5932 0.3050 0.0001 6.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6747 -72.3157 -86.2749 -9.9404 -0.0006 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License