GENERAL INFO

Title: 000239074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClO3S
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: -1467.96708640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9771 1.0936 -1.2858 3.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9976 -90.3733 -106.5910 0.7040 8.1437 -3.0626

JOB |

Energies

Energy Value Units
SCF Done: -1467.96705914 Eh
Zero-point correction 0.145153 Eh
Thermal correction to Energy 0.158951 Eh
Thermal correction to Enthalpy 0.159895 Eh
Thermal correction to Gibbs Free Energy 0.104130 Eh
Sum of electronic and zero-point Energies -1467.821907 Eh
Sum of electronic and thermal Energies -1467.808108 Eh
Sum of electronic and thermal Enthalpies -1467.807164 Eh
Sum of electronic and thermal Free Energies -1467.862929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 1.5606 1.3353 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4988 -89.8268 -107.2506 1.2518 8.5424 1.6054

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