GENERAL INFO

Title: 000139536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 O 1 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: -1282.15877852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3542 -1.1242 2.6670 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6055 -78.4047 -89.3789 6.1771 -10.7600 5.3587

JOB |

Energies

Energy Value Units
SCF Done: -1282.15877049 Eh
Zero-point correction 0.176523 Eh
Thermal correction to Energy 0.189655 Eh
Thermal correction to Enthalpy 0.190599 Eh
Thermal correction to Gibbs Free Energy 0.134547 Eh
Sum of electronic and zero-point Energies -1281.982248 Eh
Sum of electronic and thermal Energies -1281.969116 Eh
Sum of electronic and thermal Enthalpies -1281.968172 Eh
Sum of electronic and thermal Free Energies -1282.024224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2402 1.9821 2.1780 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2563 -81.9409 -84.9165 9.1585 8.6623 -7.1460

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