GENERAL INFO

Title: 000110079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89131
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: -1558.06923211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8834 3.6600 -0.5099 6.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6490 -106.4742 -108.8821 0.2294 -1.0697 2.2591

JOB |

Energies

Energy Value Units
SCF Done: -1558.06916145 Eh
Zero-point correction 0.127361 Eh
Thermal correction to Energy 0.142494 Eh
Thermal correction to Enthalpy 0.143438 Eh
Thermal correction to Gibbs Free Energy 0.084529 Eh
Sum of electronic and zero-point Energies -1557.941800 Eh
Sum of electronic and thermal Energies -1557.926668 Eh
Sum of electronic and thermal Enthalpies -1557.925724 Eh
Sum of electronic and thermal Free Energies -1557.984632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2385 3.1495 0.3839 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9581 -105.0912 -108.9107 -0.3858 -0.9069 -2.0480

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