GENERAL INFO

Title: 000237167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClS2
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: -1759.55797897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 0.1593 2.2966 2.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3272 -131.9492 -111.0376 -2.8728 -1.8126 -5.6447

JOB |

Energies

Energy Value Units
SCF Done: -1759.55797030 Eh
Zero-point correction 0.238183 Eh
Thermal correction to Energy 0.255941 Eh
Thermal correction to Enthalpy 0.256886 Eh
Thermal correction to Gibbs Free Energy 0.187719 Eh
Sum of electronic and zero-point Energies -1759.319788 Eh
Sum of electronic and thermal Energies -1759.302029 Eh
Sum of electronic and thermal Enthalpies -1759.301085 Eh
Sum of electronic and thermal Free Energies -1759.370251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0753 0.1634 2.2960 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7551 -130.5873 -110.7872 -6.3567 -2.6152 -5.2902

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