GENERAL INFO

Title: 000096951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 3 S 2
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: -1823.10187988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5366 3.0270 -0.2444 8.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7715 -101.0571 -107.8753 21.5348 0.8783 1.4455

JOB |

Energies

Energy Value Units
SCF Done: -1823.10186286 Eh
Zero-point correction 0.131025 Eh
Thermal correction to Energy 0.146873 Eh
Thermal correction to Enthalpy 0.147817 Eh
Thermal correction to Gibbs Free Energy 0.083782 Eh
Sum of electronic and zero-point Energies -1822.970838 Eh
Sum of electronic and thermal Energies -1822.954990 Eh
Sum of electronic and thermal Enthalpies -1822.954046 Eh
Sum of electronic and thermal Free Energies -1823.018081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6342 -2.4676 1.2863 8.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0953 -103.6877 -107.7929 -21.7841 5.4272 -0.7978

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