GENERAL INFO

Title: 000282947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClO4S
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: -1392.10198303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9775 -2.2980 -2.4771 6.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5175 -93.7820 -82.4380 -9.0252 2.4294 1.4995

JOB |

Energies

Energy Value Units
SCF Done: -1392.10194507 Eh
Zero-point correction 0.147664 Eh
Thermal correction to Energy 0.160377 Eh
Thermal correction to Enthalpy 0.161321 Eh
Thermal correction to Gibbs Free Energy 0.107059 Eh
Sum of electronic and zero-point Energies -1391.954281 Eh
Sum of electronic and thermal Energies -1391.941568 Eh
Sum of electronic and thermal Enthalpies -1391.940624 Eh
Sum of electronic and thermal Free Energies -1391.994886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5541 -3.9329 2.8455 6.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9816 -99.6952 -81.6205 6.9774 1.9878 -2.1381

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