GENERAL INFO

Title: 000191861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1584.88591317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 1.5231 1.3217 2.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3592 -110.8102 -116.8358 -0.8080 -1.4461 5.2408

JOB |

Energies

Energy Value Units
SCF Done: -1584.88598777 Eh
Zero-point correction 0.224340 Eh
Thermal correction to Energy 0.241344 Eh
Thermal correction to Enthalpy 0.242288 Eh
Thermal correction to Gibbs Free Energy 0.177796 Eh
Sum of electronic and zero-point Energies -1584.661648 Eh
Sum of electronic and thermal Energies -1584.644644 Eh
Sum of electronic and thermal Enthalpies -1584.643700 Eh
Sum of electronic and thermal Free Energies -1584.708192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1951 1.8841 -0.7790 2.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4721 -108.3534 -119.3404 0.5399 -0.6619 -2.2887

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