GENERAL INFO

Title: 000220333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClO2S
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: -1317.90562837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1730 -2.3298 -3.0712 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0123 -87.1293 -91.4989 -5.1044 -5.8559 -1.0753

JOB |

Energies

Energy Value Units
SCF Done: -1317.90561069 Eh
Zero-point correction 0.151222 Eh
Thermal correction to Energy 0.164143 Eh
Thermal correction to Enthalpy 0.165087 Eh
Thermal correction to Gibbs Free Energy 0.108408 Eh
Sum of electronic and zero-point Energies -1317.754389 Eh
Sum of electronic and thermal Energies -1317.741468 Eh
Sum of electronic and thermal Enthalpies -1317.740524 Eh
Sum of electronic and thermal Free Energies -1317.797202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7754 -1.2609 -3.7477 4.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0348 -89.1587 -90.2691 -3.5525 4.0053 -5.1043

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