GENERAL INFO

Title: 000109710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1558.08231454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8322 2.8818 1.5410 3.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2422 -110.2935 -102.2304 -9.7780 8.0094 -1.5975

JOB |

Energies

Energy Value Units
SCF Done: -1558.08230943 Eh
Zero-point correction 0.126979 Eh
Thermal correction to Energy 0.142545 Eh
Thermal correction to Enthalpy 0.143489 Eh
Thermal correction to Gibbs Free Energy 0.082723 Eh
Sum of electronic and zero-point Energies -1557.955331 Eh
Sum of electronic and thermal Energies -1557.939764 Eh
Sum of electronic and thermal Enthalpies -1557.938820 Eh
Sum of electronic and thermal Free Energies -1557.999587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3196 2.6677 1.5864 3.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2100 -114.7474 -102.6298 -8.3861 7.9999 -0.2857

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