GENERAL INFO

Title: 000066739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 2 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: -1395.38723200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5019 0.1202 -2.2932 2.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6197 -87.4447 -103.1218 0.9107 12.5708 3.1526

JOB |

Energies

Energy Value Units
SCF Done: -1395.38722452 Eh
Zero-point correction 0.184895 Eh
Thermal correction to Energy 0.200502 Eh
Thermal correction to Enthalpy 0.201446 Eh
Thermal correction to Gibbs Free Energy 0.138701 Eh
Sum of electronic and zero-point Energies -1395.202329 Eh
Sum of electronic and thermal Energies -1395.186723 Eh
Sum of electronic and thermal Enthalpies -1395.185779 Eh
Sum of electronic and thermal Free Energies -1395.248523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3832 0.4434 2.2760 2.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4089 -87.6252 -101.9807 -5.2477 -12.4151 -1.7551

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