GENERAL INFO

Title: 000211720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNOS2
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: -1731.86660422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 1.1628 1.3284 2.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7634 -117.5173 -97.3336 -7.9420 0.9063 -1.4012

JOB |

Energies

Energy Value Units
SCF Done: -1731.86655414 Eh
Zero-point correction 0.129692 Eh
Thermal correction to Energy 0.142335 Eh
Thermal correction to Enthalpy 0.143279 Eh
Thermal correction to Gibbs Free Energy 0.088456 Eh
Sum of electronic and zero-point Energies -1731.736863 Eh
Sum of electronic and thermal Energies -1731.724219 Eh
Sum of electronic and thermal Enthalpies -1731.723275 Eh
Sum of electronic and thermal Free Energies -1731.778098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0887 -0.2521 -1.7347 2.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3451 -109.3991 -102.4679 10.5992 3.1419 -8.7240

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