GENERAL INFO

Title: 000007401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 3 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: -1353.79993822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6483 1.2183 0.4281 8.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3699 -80.7543 -91.5755 -7.9542 0.9751 0.1660

JOB |

Energies

Energy Value Units
SCF Done: -1353.79985710 Eh
Zero-point correction 0.128085 Eh
Thermal correction to Energy 0.140643 Eh
Thermal correction to Enthalpy 0.141587 Eh
Thermal correction to Gibbs Free Energy 0.087621 Eh
Sum of electronic and zero-point Energies -1353.671772 Eh
Sum of electronic and thermal Energies -1353.659214 Eh
Sum of electronic and thermal Enthalpies -1353.658270 Eh
Sum of electronic and thermal Free Energies -1353.712236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6730 -1.1132 0.0595 8.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5476 -81.2171 -91.3657 8.1164 1.1522 1.1416

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