GENERAL INFO

Title: 000245092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11Cl2NO2S
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: -1719.58321680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3744 0.2264 5.9772 5.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5451 -77.2858 -89.5743 -2.1288 -3.8920 -2.4656

JOB |

Energies

Energy Value Units
SCF Done: -1719.58316469 Eh
Zero-point correction 0.162934 Eh
Thermal correction to Energy 0.177449 Eh
Thermal correction to Enthalpy 0.178393 Eh
Thermal correction to Gibbs Free Energy 0.119468 Eh
Sum of electronic and zero-point Energies -1719.420231 Eh
Sum of electronic and thermal Energies -1719.405716 Eh
Sum of electronic and thermal Enthalpies -1719.404772 Eh
Sum of electronic and thermal Free Energies -1719.463696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6556 -1.2947 5.8151 5.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7760 -80.5758 -89.1941 10.2683 -3.7955 1.8975

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