GENERAL INFO

Title: 000105972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86561
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: -1597.33333089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3618 2.7761 -1.4294 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5606 -119.0883 -109.6670 -8.5745 -8.9369 -0.3674

JOB |

Energies

Energy Value Units
SCF Done: -1597.33330466 Eh
Zero-point correction 0.155326 Eh
Thermal correction to Energy 0.172150 Eh
Thermal correction to Enthalpy 0.173094 Eh
Thermal correction to Gibbs Free Energy 0.109637 Eh
Sum of electronic and zero-point Energies -1597.177978 Eh
Sum of electronic and thermal Energies -1597.161154 Eh
Sum of electronic and thermal Enthalpies -1597.160210 Eh
Sum of electronic and thermal Free Energies -1597.223668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6179 -2.5708 1.5418 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1994 -122.1423 -110.0030 7.3709 8.4359 -0.6818

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