GENERAL INFO

Title: 000143740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 2 S 1
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: -1396.43318828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5638 0.0649 -0.4077 7.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6689 -88.5485 -105.3149 0.8740 -1.0567 -0.0806

JOB |

Energies

Energy Value Units
SCF Done: -1396.43318100 Eh
Zero-point correction 0.206052 Eh
Thermal correction to Energy 0.222391 Eh
Thermal correction to Enthalpy 0.223335 Eh
Thermal correction to Gibbs Free Energy 0.162376 Eh
Sum of electronic and zero-point Energies -1396.227129 Eh
Sum of electronic and thermal Energies -1396.210790 Eh
Sum of electronic and thermal Enthalpies -1396.209846 Eh
Sum of electronic and thermal Free Energies -1396.270805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5295 0.8013 0.2093 7.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8589 -88.9804 -105.1547 2.5960 -0.2242 -0.9648

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