GENERAL INFO

Title: 000095179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 1 O 2 S 2
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: -2348.22281400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4539 1.9753 -3.7626 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2017 -152.6512 -148.3921 1.1729 -10.7701 5.4127

JOB |

Energies

Energy Value Units
SCF Done: -2348.22282316 Eh
Zero-point correction 0.240738 Eh
Thermal correction to Energy 0.262932 Eh
Thermal correction to Enthalpy 0.263876 Eh
Thermal correction to Gibbs Free Energy 0.182352 Eh
Sum of electronic and zero-point Energies -2347.982085 Eh
Sum of electronic and thermal Energies -2347.959891 Eh
Sum of electronic and thermal Enthalpies -2347.958947 Eh
Sum of electronic and thermal Free Energies -2348.040471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6975 1.0869 -4.0738 4.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4776 -150.3421 -149.5144 0.3154 -16.1123 6.1412

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