GENERAL INFO

Title: 000222568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO4S
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: -1734.60902018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5088 -4.5848 -0.1128 5.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0082 -142.2183 -142.4446 -29.0586 -3.2625 0.4936

JOB |

Energies

Energy Value Units
SCF Done: -1734.60900245 Eh
Zero-point correction 0.200813 Eh
Thermal correction to Energy 0.219450 Eh
Thermal correction to Enthalpy 0.220394 Eh
Thermal correction to Gibbs Free Energy 0.153434 Eh
Sum of electronic and zero-point Energies -1734.408190 Eh
Sum of electronic and thermal Energies -1734.389553 Eh
Sum of electronic and thermal Enthalpies -1734.388609 Eh
Sum of electronic and thermal Free Energies -1734.455568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1751 3.9625 -0.4578 5.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4953 -131.2820 -142.5361 -28.3713 4.6017 -0.8656

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