GENERAL INFO

Title: 000286723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNS
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: -1220.63219473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8655 1.6578 -0.4168 6.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4855 -75.1197 -79.4672 -1.7628 -1.4100 -0.9560

JOB |

Energies

Energy Value Units
SCF Done: -1220.63221505 Eh
Zero-point correction 0.116224 Eh
Thermal correction to Energy 0.126915 Eh
Thermal correction to Enthalpy 0.127859 Eh
Thermal correction to Gibbs Free Energy 0.077144 Eh
Sum of electronic and zero-point Energies -1220.515991 Eh
Sum of electronic and thermal Energies -1220.505300 Eh
Sum of electronic and thermal Enthalpies -1220.504356 Eh
Sum of electronic and thermal Free Energies -1220.555072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7851 -1.9352 0.3358 6.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2896 -74.1868 -79.2255 2.5207 0.5037 -1.3136

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