GENERAL INFO

Title: 000006639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1432.29642602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4511 3.4767 -1.4611 4.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0828 -108.7215 -101.0557 1.0539 -2.4436 0.9015

JOB |

Energies

Energy Value Units
SCF Done: -1432.29643006 Eh
Zero-point correction 0.182711 Eh
Thermal correction to Energy 0.198284 Eh
Thermal correction to Enthalpy 0.199228 Eh
Thermal correction to Gibbs Free Energy 0.136084 Eh
Sum of electronic and zero-point Energies -1432.113719 Eh
Sum of electronic and thermal Energies -1432.098146 Eh
Sum of electronic and thermal Enthalpies -1432.097202 Eh
Sum of electronic and thermal Free Energies -1432.160346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5579 -3.0741 -2.0589 4.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0495 -107.5046 -101.3030 -1.0997 4.2028 -2.4431

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