GENERAL INFO

Title: 000154017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 1 O 2 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: -1297.22122032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5223 -1.3628 -1.4753 5.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3311 -75.1258 -82.1976 -6.5265 -4.6960 -6.9712

JOB |

Energies

Energy Value Units
SCF Done: -1297.22115425 Eh
Zero-point correction 0.156997 Eh
Thermal correction to Energy 0.170584 Eh
Thermal correction to Enthalpy 0.171529 Eh
Thermal correction to Gibbs Free Energy 0.113630 Eh
Sum of electronic and zero-point Energies -1297.064157 Eh
Sum of electronic and thermal Energies -1297.050570 Eh
Sum of electronic and thermal Enthalpies -1297.049626 Eh
Sum of electronic and thermal Free Energies -1297.107524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6359 0.5527 -1.5674 5.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4481 -72.6215 -82.9554 -1.1439 6.1443 -3.9505

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