GENERAL INFO

Title: 000115466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 2 N 1 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: -1607.50356622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1948 -2.0530 -0.1097 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3974 -87.9544 -81.5387 -1.2247 1.0378 -0.9471

JOB |

Energies

Energy Value Units
SCF Done: -1607.50359336 Eh
Zero-point correction 0.164626 Eh
Thermal correction to Energy 0.176250 Eh
Thermal correction to Enthalpy 0.177195 Eh
Thermal correction to Gibbs Free Energy 0.125492 Eh
Sum of electronic and zero-point Energies -1607.338968 Eh
Sum of electronic and thermal Energies -1607.327343 Eh
Sum of electronic and thermal Enthalpies -1607.326399 Eh
Sum of electronic and thermal Free Energies -1607.378102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6173 -3.8685 0.1149 4.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2441 -84.1049 -81.5212 2.7760 0.7241 1.1302

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