GENERAL INFO

Title: 000006927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1444.98512783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4914 -2.5176 -1.0540 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5684 -87.7957 -94.4098 11.4064 -8.4861 -3.2560

JOB |

Energies

Energy Value Units
SCF Done: -1444.98510468 Eh
Zero-point correction 0.119175 Eh
Thermal correction to Energy 0.132623 Eh
Thermal correction to Enthalpy 0.133567 Eh
Thermal correction to Gibbs Free Energy 0.079125 Eh
Sum of electronic and zero-point Energies -1444.865929 Eh
Sum of electronic and thermal Energies -1444.852482 Eh
Sum of electronic and thermal Enthalpies -1444.851538 Eh
Sum of electronic and thermal Free Energies -1444.905980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9312 2.8555 1.3315 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6210 -81.1149 -95.4058 -12.3402 6.7524 -3.6794

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