GENERAL INFO

Title: 000235209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClOS2
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: -1723.00702870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9068 0.2541 0.6132 2.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6183 -106.7597 -119.0734 -3.4941 -8.4120 -1.9017

JOB |

Energies

Energy Value Units
SCF Done: -1723.00687705 Eh
Zero-point correction 0.271662 Eh
Thermal correction to Energy 0.290152 Eh
Thermal correction to Enthalpy 0.291096 Eh
Thermal correction to Gibbs Free Energy 0.220683 Eh
Sum of electronic and zero-point Energies -1722.735215 Eh
Sum of electronic and thermal Energies -1722.716725 Eh
Sum of electronic and thermal Enthalpies -1722.715781 Eh
Sum of electronic and thermal Free Energies -1722.786195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8010 0.7289 -0.7147 2.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2688 -106.8848 -117.2245 4.6771 -8.0064 3.0927

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