GENERAL INFO

Title: 000089600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57946
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: -1558.08186288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2497 4.7079 -1.0793 7.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2114 -103.7539 -105.5477 -5.5015 5.3640 -1.7774

JOB |

Energies

Energy Value Units
SCF Done: -1558.08184020 Eh
Zero-point correction 0.128692 Eh
Thermal correction to Energy 0.143996 Eh
Thermal correction to Enthalpy 0.144940 Eh
Thermal correction to Gibbs Free Energy 0.084049 Eh
Sum of electronic and zero-point Energies -1557.953148 Eh
Sum of electronic and thermal Energies -1557.937844 Eh
Sum of electronic and thermal Enthalpies -1557.936900 Eh
Sum of electronic and thermal Free Energies -1557.997791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6699 -4.2762 -0.6767 7.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4033 -104.9079 -106.8287 -8.0537 -7.2408 0.8187

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