GENERAL INFO

Title: 000237766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO3S
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: -1622.56628955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1657 -7.8204 -0.0529 8.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5696 -141.7048 -124.6324 5.7830 0.0635 -0.1377

JOB |

Energies

Energy Value Units
SCF Done: -1622.56630350 Eh
Zero-point correction 0.211662 Eh
Thermal correction to Energy 0.228762 Eh
Thermal correction to Enthalpy 0.229706 Eh
Thermal correction to Gibbs Free Energy 0.164449 Eh
Sum of electronic and zero-point Energies -1622.354642 Eh
Sum of electronic and thermal Energies -1622.337542 Eh
Sum of electronic and thermal Enthalpies -1622.336598 Eh
Sum of electronic and thermal Free Energies -1622.401855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6804 7.9393 -0.0137 8.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9396 -140.5185 -124.6316 -11.4876 -0.0109 0.0155

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