GENERAL INFO

Title: 000241181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN3
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: -857.143740051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0194 1.3766 -0.2954 7.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7447 -61.3982 -67.2153 1.5602 0.1593 -0.0300

JOB |

Energies

Energy Value Units
SCF Done: -857.143733288 Eh
Zero-point correction 0.136511 Eh
Thermal correction to Energy 0.145903 Eh
Thermal correction to Enthalpy 0.146847 Eh
Thermal correction to Gibbs Free Energy 0.101571 Eh
Sum of electronic and zero-point Energies -857.007222 Eh
Sum of electronic and thermal Energies -856.997830 Eh
Sum of electronic and thermal Enthalpies -856.996886 Eh
Sum of electronic and thermal Free Energies -857.042163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1372 0.5578 0.0433 7.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4255 -61.0430 -67.2234 0.5233 -0.2489 -0.0428

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