GENERAL INFO

Title: 000126806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 1 O 4 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: -1523.56521003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8238 -1.5889 -3.2837 6.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1267 -108.8425 -108.6455 -4.8854 -4.1439 6.8158

JOB |

Energies

Energy Value Units
SCF Done: -1523.56523127 Eh
Zero-point correction 0.175446 Eh
Thermal correction to Energy 0.191317 Eh
Thermal correction to Enthalpy 0.192261 Eh
Thermal correction to Gibbs Free Energy 0.131240 Eh
Sum of electronic and zero-point Energies -1523.389785 Eh
Sum of electronic and thermal Energies -1523.373914 Eh
Sum of electronic and thermal Enthalpies -1523.372970 Eh
Sum of electronic and thermal Free Energies -1523.433992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6766 1.6688 -3.4953 6.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9701 -109.9141 -109.1425 -5.0792 3.7416 -5.9012

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