GENERAL INFO

Title: 000299601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO4S2
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: -1943.29937430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6602 0.6432 -0.2053 3.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5655 -135.6384 -121.6069 -2.0196 6.8594 14.0116

JOB |

Energies

Energy Value Units
SCF Done: -1943.29938330 Eh
Zero-point correction 0.190193 Eh
Thermal correction to Energy 0.209365 Eh
Thermal correction to Enthalpy 0.210309 Eh
Thermal correction to Gibbs Free Energy 0.142135 Eh
Sum of electronic and zero-point Energies -1943.109190 Eh
Sum of electronic and thermal Energies -1943.090018 Eh
Sum of electronic and thermal Enthalpies -1943.089074 Eh
Sum of electronic and thermal Free Energies -1943.157248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3356 -1.6178 -0.3255 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6812 -135.4392 -120.4121 6.6558 -1.8692 -14.0005

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