GENERAL INFO

Title: 000133242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1598.63505790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4694 -3.4766 -0.7422 3.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7421 -118.7007 -112.5453 -2.5807 9.1509 12.0328

JOB |

Energies

Energy Value Units
SCF Done: -1598.63501907 Eh
Zero-point correction 0.178965 Eh
Thermal correction to Energy 0.195975 Eh
Thermal correction to Enthalpy 0.196919 Eh
Thermal correction to Gibbs Free Energy 0.133772 Eh
Sum of electronic and zero-point Energies -1598.456054 Eh
Sum of electronic and thermal Energies -1598.439044 Eh
Sum of electronic and thermal Enthalpies -1598.438100 Eh
Sum of electronic and thermal Free Energies -1598.501247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7994 3.4045 -0.7914 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3672 -117.7584 -113.8005 0.1755 -7.3746 -13.4515

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