GENERAL INFO

Title: 000298289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO6S
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: -1582.79660441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2492 1.5537 1.9143 2.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3380 -97.4386 -105.8735 -13.8305 11.8523 0.9191

JOB |

Energies

Energy Value Units
SCF Done: -1582.79663719 Eh
Zero-point correction 0.207180 Eh
Thermal correction to Energy 0.224440 Eh
Thermal correction to Enthalpy 0.225385 Eh
Thermal correction to Gibbs Free Energy 0.162249 Eh
Sum of electronic and zero-point Energies -1582.589457 Eh
Sum of electronic and thermal Energies -1582.572197 Eh
Sum of electronic and thermal Enthalpies -1582.571253 Eh
Sum of electronic and thermal Free Energies -1582.634388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 1.4993 1.8433 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6741 -103.0182 -104.1685 -15.8199 11.2888 2.4979

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