GENERAL INFO

Title: 000252879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN3
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: -932.078797167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2692 -4.3912 -0.1763 6.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4264 -62.1990 -79.5169 -4.0580 -0.0359 -0.2041

JOB |

Energies

Energy Value Units
SCF Done: -932.078854901 Eh
Zero-point correction 0.128209 Eh
Thermal correction to Energy 0.137619 Eh
Thermal correction to Enthalpy 0.138563 Eh
Thermal correction to Gibbs Free Energy 0.093132 Eh
Sum of electronic and zero-point Energies -931.950646 Eh
Sum of electronic and thermal Energies -931.941236 Eh
Sum of electronic and thermal Enthalpies -931.940292 Eh
Sum of electronic and thermal Free Energies -931.985723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7414 3.7573 0.0008 6.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3616 -61.2562 -79.5141 -0.8138 -0.0007 0.0021

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