GENERAL INFO

Title: 000109807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 1 O 3 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: -1448.39605986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 4.2920 2.4829 5.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9649 -95.5973 -98.8664 4.3269 -5.0965 6.0548

JOB |

Energies

Energy Value Units
SCF Done: -1448.39606132 Eh
Zero-point correction 0.166339 Eh
Thermal correction to Energy 0.182188 Eh
Thermal correction to Enthalpy 0.183132 Eh
Thermal correction to Gibbs Free Energy 0.121743 Eh
Sum of electronic and zero-point Energies -1448.229722 Eh
Sum of electronic and thermal Energies -1448.213874 Eh
Sum of electronic and thermal Enthalpies -1448.212930 Eh
Sum of electronic and thermal Free Energies -1448.274318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7562 4.6309 -1.4437 5.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1027 -89.7352 -101.5841 -3.7596 -5.2698 -5.8518

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