GENERAL INFO

Title: 000174500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 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: -1428.91391004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2956 -0.3968 -0.9595 7.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4130 -89.7928 -90.2619 4.5668 -4.9975 7.6516

JOB |

Energies

Energy Value Units
SCF Done: -1428.91392387 Eh
Zero-point correction 0.130631 Eh
Thermal correction to Energy 0.144051 Eh
Thermal correction to Enthalpy 0.144995 Eh
Thermal correction to Gibbs Free Energy 0.089469 Eh
Sum of electronic and zero-point Energies -1428.783293 Eh
Sum of electronic and thermal Energies -1428.769873 Eh
Sum of electronic and thermal Enthalpies -1428.768928 Eh
Sum of electronic and thermal Free Energies -1428.824455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3057 -0.3913 0.8828 7.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3935 -84.0431 -96.2930 -3.9592 -5.2305 -5.1939

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