GENERAL INFO

Title: 000298058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO5S
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: -1715.07478593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8389 1.4483 4.0250 5.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7180 -138.0908 -130.7861 16.0213 4.4456 5.7852

JOB |

Energies

Energy Value Units
SCF Done: -1715.07475000 Eh
Zero-point correction 0.239295 Eh
Thermal correction to Energy 0.259603 Eh
Thermal correction to Enthalpy 0.260547 Eh
Thermal correction to Gibbs Free Energy 0.186577 Eh
Sum of electronic and zero-point Energies -1714.835455 Eh
Sum of electronic and thermal Energies -1714.815147 Eh
Sum of electronic and thermal Enthalpies -1714.814203 Eh
Sum of electronic and thermal Free Energies -1714.888173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6557 -0.1263 -4.3917 5.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2567 -140.4440 -129.1779 -13.9324 9.5807 -1.3928

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