GENERAL INFO

Title: 000261601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO3S
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: -1356.38032595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 -3.5838 0.6318 4.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0397 -94.3484 -86.3326 -5.9362 -0.2783 2.3973

JOB |

Energies

Energy Value Units
SCF Done: -1356.38029181 Eh
Zero-point correction 0.173528 Eh
Thermal correction to Energy 0.188203 Eh
Thermal correction to Enthalpy 0.189148 Eh
Thermal correction to Gibbs Free Energy 0.126592 Eh
Sum of electronic and zero-point Energies -1356.206764 Eh
Sum of electronic and thermal Energies -1356.192088 Eh
Sum of electronic and thermal Enthalpies -1356.191144 Eh
Sum of electronic and thermal Free Energies -1356.253700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9132 3.2263 -0.9291 4.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1159 -92.4584 -85.9407 -2.8275 2.6440 1.5429

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