GENERAL INFO

Title: 000029350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 N 1 S 1
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: -1680.03512861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 1.5681 1.3195 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0119 -89.6707 -88.2556 9.6465 5.0755 3.4026

JOB |

Energies

Energy Value Units
SCF Done: -1680.03511523 Eh
Zero-point correction 0.107862 Eh
Thermal correction to Energy 0.118860 Eh
Thermal correction to Enthalpy 0.119804 Eh
Thermal correction to Gibbs Free Energy 0.067866 Eh
Sum of electronic and zero-point Energies -1679.927253 Eh
Sum of electronic and thermal Energies -1679.916255 Eh
Sum of electronic and thermal Enthalpies -1679.915311 Eh
Sum of electronic and thermal Free Energies -1679.967249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3851 -2.0118 0.0688 2.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6014 -81.6462 -91.9492 4.5195 -0.1550 0.0003

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