GENERAL INFO

Title: 000232575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3
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: -1009.37179917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5632 1.4692 -1.8848 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3350 -88.5920 -85.3511 -2.1046 -4.4241 1.9979

JOB |

Energies

Energy Value Units
SCF Done: -1009.37177498 Eh
Zero-point correction 0.161592 Eh
Thermal correction to Energy 0.173218 Eh
Thermal correction to Enthalpy 0.174162 Eh
Thermal correction to Gibbs Free Energy 0.123029 Eh
Sum of electronic and zero-point Energies -1009.210183 Eh
Sum of electronic and thermal Energies -1009.198557 Eh
Sum of electronic and thermal Enthalpies -1009.197613 Eh
Sum of electronic and thermal Free Energies -1009.248746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4785 -0.0670 2.5435 5.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6913 -84.7030 -88.8338 5.5342 1.9459 1.2072

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