GENERAL INFO

Title: 000275681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173504
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: -1391.94570036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3286 -2.1025 -0.9992 2.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1745 -97.3415 -89.5062 9.1458 6.2190 -3.0087

JOB |

Energies

Energy Value Units
SCF Done: -1391.94572411 Eh
Zero-point correction 0.133258 Eh
Thermal correction to Energy 0.146453 Eh
Thermal correction to Enthalpy 0.147397 Eh
Thermal correction to Gibbs Free Energy 0.091034 Eh
Sum of electronic and zero-point Energies -1391.812466 Eh
Sum of electronic and thermal Energies -1391.799271 Eh
Sum of electronic and thermal Enthalpies -1391.798327 Eh
Sum of electronic and thermal Free Energies -1391.854690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2412 -2.3747 0.0680 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4967 -97.4911 -88.6697 11.9367 1.1999 2.2315

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