GENERAL INFO

Title: 000234795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClS
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: -1512.67514904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8207 -0.6608 -0.6869 2.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5226 -116.0253 -125.4581 -0.5706 0.9921 1.8878

JOB |

Energies

Energy Value Units
SCF Done: -1512.67515314 Eh
Zero-point correction 0.243754 Eh
Thermal correction to Energy 0.259909 Eh
Thermal correction to Enthalpy 0.260853 Eh
Thermal correction to Gibbs Free Energy 0.197142 Eh
Sum of electronic and zero-point Energies -1512.431399 Eh
Sum of electronic and thermal Energies -1512.415244 Eh
Sum of electronic and thermal Enthalpies -1512.414300 Eh
Sum of electronic and thermal Free Energies -1512.478011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8510 -0.3775 -0.7699 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5427 -116.9289 -124.4676 0.2913 1.5916 3.4099

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