GENERAL INFO

Title: 000075449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -1181.41677603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9106 -2.2115 -0.3157 2.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9888 -66.1733 -74.1215 2.6270 0.1232 1.0444

JOB |

Energies

Energy Value Units
SCF Done: -1181.41679338 Eh
Zero-point correction 0.089848 Eh
Thermal correction to Energy 0.098790 Eh
Thermal correction to Enthalpy 0.099734 Eh
Thermal correction to Gibbs Free Energy 0.053430 Eh
Sum of electronic and zero-point Energies -1181.326945 Eh
Sum of electronic and thermal Energies -1181.318004 Eh
Sum of electronic and thermal Enthalpies -1181.317060 Eh
Sum of electronic and thermal Free Energies -1181.363364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8613 2.2753 -0.0002 2.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6301 -64.6141 -74.2519 3.0944 -0.0117 -0.0115

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