GENERAL INFO

Title: 000273476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN4
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: -1178.74289403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 -2.0633 1.9070 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1443 -113.8273 -116.0594 12.9123 -11.2666 -0.5212

JOB |

Energies

Energy Value Units
SCF Done: -1178.74287411 Eh
Zero-point correction 0.191976 Eh
Thermal correction to Energy 0.207359 Eh
Thermal correction to Enthalpy 0.208303 Eh
Thermal correction to Gibbs Free Energy 0.146499 Eh
Sum of electronic and zero-point Energies -1178.550898 Eh
Sum of electronic and thermal Energies -1178.535515 Eh
Sum of electronic and thermal Enthalpies -1178.534571 Eh
Sum of electronic and thermal Free Energies -1178.596375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5811 -2.7601 -0.3725 3.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2777 -114.7684 -115.6106 -18.4445 -0.2357 -0.5884

Report data Creative Commons License
This HTML file Creative Commons License