GENERAL INFO

Title: 000249190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N6
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: -1595.40209087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5759 -0.5391 -0.1098 5.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4093 -91.3593 -117.0406 2.4711 0.1640 0.2591

JOB |

Energies

Energy Value Units
SCF Done: -1595.40210018 Eh
Zero-point correction 0.174629 Eh
Thermal correction to Energy 0.189753 Eh
Thermal correction to Enthalpy 0.190697 Eh
Thermal correction to Gibbs Free Energy 0.131063 Eh
Sum of electronic and zero-point Energies -1595.227472 Eh
Sum of electronic and thermal Energies -1595.212348 Eh
Sum of electronic and thermal Enthalpies -1595.211403 Eh
Sum of electronic and thermal Free Energies -1595.271037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5924 0.3433 -0.0014 5.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5578 -91.1859 -117.0371 1.2826 0.0229 0.0198

Report data Creative Commons License
This HTML file Creative Commons License