GENERAL INFO

Title: 000215807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClO3S
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: -1584.65750919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3717 0.1258 -0.8976 1.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9999 -108.2174 -122.7292 8.0025 -5.7883 -4.7201

JOB |

Energies

Energy Value Units
SCF Done: -1584.65742607 Eh
Zero-point correction 0.207990 Eh
Thermal correction to Energy 0.224960 Eh
Thermal correction to Enthalpy 0.225905 Eh
Thermal correction to Gibbs Free Energy 0.160114 Eh
Sum of electronic and zero-point Energies -1584.449436 Eh
Sum of electronic and thermal Energies -1584.432466 Eh
Sum of electronic and thermal Enthalpies -1584.431521 Eh
Sum of electronic and thermal Free Energies -1584.497312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4052 -0.0250 -0.8538 1.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1109 -104.4740 -123.3270 10.2293 4.4874 4.0828

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