GENERAL INFO

Title: 000095001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 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: -948.066278279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0216 2.9380 0.0003 3.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8789 -77.2086 -77.8524 -2.6864 -0.0015 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -948.066258608 Eh
Zero-point correction 0.115011 Eh
Thermal correction to Energy 0.124391 Eh
Thermal correction to Enthalpy 0.125336 Eh
Thermal correction to Gibbs Free Energy 0.079903 Eh
Sum of electronic and zero-point Energies -947.951248 Eh
Sum of electronic and thermal Energies -947.941867 Eh
Sum of electronic and thermal Enthalpies -947.940923 Eh
Sum of electronic and thermal Free Energies -947.986355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1807 2.8222 -0.0003 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9980 -77.3570 -77.8523 2.9774 -0.0017 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License