GENERAL INFO

Title: 000253574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClS
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: -1436.55682533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8144 0.3406 0.2720 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8300 -115.8269 -108.2866 -0.6481 -3.3794 -3.9199

JOB |

Energies

Energy Value Units
SCF Done: -1436.55684757 Eh
Zero-point correction 0.232055 Eh
Thermal correction to Energy 0.246907 Eh
Thermal correction to Enthalpy 0.247851 Eh
Thermal correction to Gibbs Free Energy 0.187028 Eh
Sum of electronic and zero-point Energies -1436.324793 Eh
Sum of electronic and thermal Energies -1436.309941 Eh
Sum of electronic and thermal Enthalpies -1436.308997 Eh
Sum of electronic and thermal Free Energies -1436.369819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7897 0.4322 -0.3021 1.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3961 -115.8494 -108.0309 0.9038 -3.4662 3.6085

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