GENERAL INFO

Title: 000249899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN6
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: -981.330188902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 1.7536 -0.5701 2.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1989 -72.6128 -78.5317 -24.6083 1.3839 -1.4420

JOB |

Energies

Energy Value Units
SCF Done: -981.330178183 Eh
Zero-point correction 0.114218 Eh
Thermal correction to Energy 0.124626 Eh
Thermal correction to Enthalpy 0.125570 Eh
Thermal correction to Gibbs Free Energy 0.078322 Eh
Sum of electronic and zero-point Energies -981.215960 Eh
Sum of electronic and thermal Energies -981.205552 Eh
Sum of electronic and thermal Enthalpies -981.204608 Eh
Sum of electronic and thermal Free Energies -981.251856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 -1.7267 0.5887 2.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3414 -73.7040 -78.4856 25.0959 -1.8430 -1.5521

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