GENERAL INFO

Title: 000266418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO3S
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: -1391.86759721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9512 2.5232 0.5015 5.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7737 -87.3734 -95.3118 -11.6686 -0.0776 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1391.86761368 Eh
Zero-point correction 0.132794 Eh
Thermal correction to Energy 0.146295 Eh
Thermal correction to Enthalpy 0.147239 Eh
Thermal correction to Gibbs Free Energy 0.090907 Eh
Sum of electronic and zero-point Energies -1391.734819 Eh
Sum of electronic and thermal Energies -1391.721319 Eh
Sum of electronic and thermal Enthalpies -1391.720375 Eh
Sum of electronic and thermal Free Energies -1391.776707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9822 -2.5088 -0.1269 5.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0963 -87.6438 -95.3403 12.9785 1.8273 -0.6082

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