GENERAL INFO

Title: 000165237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1597.41113292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9605 7.1423 -2.0805 8.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7266 -110.8336 -112.5767 0.4423 6.8035 5.9306

JOB |

Energies

Energy Value Units
SCF Done: -1597.41115982 Eh
Zero-point correction 0.156874 Eh
Thermal correction to Energy 0.173348 Eh
Thermal correction to Enthalpy 0.174292 Eh
Thermal correction to Gibbs Free Energy 0.111916 Eh
Sum of electronic and zero-point Energies -1597.254286 Eh
Sum of electronic and thermal Energies -1597.237812 Eh
Sum of electronic and thermal Enthalpies -1597.236867 Eh
Sum of electronic and thermal Free Energies -1597.299244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7457 -7.3690 -1.7672 8.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8666 -108.4585 -113.9476 -2.9762 -5.7703 -6.3617

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