GENERAL INFO

Title: 000013046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1357.18263690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5752 -0.3262 0.4158 7.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8420 -85.0190 -99.0163 -0.4210 1.2961 0.3640

JOB |

Energies

Energy Value Units
SCF Done: -1357.18262604 Eh
Zero-point correction 0.178277 Eh
Thermal correction to Energy 0.193211 Eh
Thermal correction to Enthalpy 0.194155 Eh
Thermal correction to Gibbs Free Energy 0.135467 Eh
Sum of electronic and zero-point Energies -1357.004349 Eh
Sum of electronic and thermal Energies -1356.989415 Eh
Sum of electronic and thermal Enthalpies -1356.988471 Eh
Sum of electronic and thermal Free Energies -1357.047159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5903 -0.0685 0.1938 7.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2433 -85.1411 -98.7261 -0.5082 -0.6161 1.3432

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