GENERAL INFO

Title: 000087452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 5 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: -1558.07902231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2833 2.6792 -0.0138 10.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8296 -110.2404 -104.3937 -10.3171 0.3036 0.5326

JOB |

Energies

Energy Value Units
SCF Done: -1558.07903781 Eh
Zero-point correction 0.128967 Eh
Thermal correction to Energy 0.144129 Eh
Thermal correction to Enthalpy 0.145074 Eh
Thermal correction to Gibbs Free Energy 0.085243 Eh
Sum of electronic and zero-point Energies -1557.950071 Eh
Sum of electronic and thermal Energies -1557.934908 Eh
Sum of electronic and thermal Enthalpies -1557.933964 Eh
Sum of electronic and thermal Free Energies -1557.993795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9559 -3.6549 0.6682 10.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0676 -109.0162 -104.4522 11.6956 0.0964 0.0734

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