GENERAL INFO

Title: 000149253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1800.18383161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6787 0.1691 1.1963 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0781 -123.7178 -111.5723 1.2401 10.8916 1.1623

JOB |

Energies

Energy Value Units
SCF Done: -1800.18386060 Eh
Zero-point correction 0.237452 Eh
Thermal correction to Energy 0.254500 Eh
Thermal correction to Enthalpy 0.255444 Eh
Thermal correction to Gibbs Free Energy 0.188538 Eh
Sum of electronic and zero-point Energies -1799.946408 Eh
Sum of electronic and thermal Energies -1799.929360 Eh
Sum of electronic and thermal Enthalpies -1799.928416 Eh
Sum of electronic and thermal Free Energies -1799.995323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7037 0.0200 1.1953 1.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7975 -123.8251 -111.2181 0.0965 11.0360 -0.0700

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