GENERAL INFO

Title: 000267542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NS
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: -1951.22408443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5177 1.3080 0.1883 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0822 -137.7641 -132.9824 4.7838 6.7012 4.3626

JOB |

Energies

Energy Value Units
SCF Done: -1951.22399197 Eh
Zero-point correction 0.239296 Eh
Thermal correction to Energy 0.256579 Eh
Thermal correction to Enthalpy 0.257523 Eh
Thermal correction to Gibbs Free Energy 0.192864 Eh
Sum of electronic and zero-point Energies -1950.984696 Eh
Sum of electronic and thermal Energies -1950.967413 Eh
Sum of electronic and thermal Enthalpies -1950.966469 Eh
Sum of electronic and thermal Free Energies -1951.031128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6847 -0.9337 -0.0164 2.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0099 -136.2715 -131.5311 4.1779 -6.3666 -5.5410

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