GENERAL INFO

Title: 000269281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17ClO2S
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: -1817.39237435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0320 -2.8606 1.9836 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2113 -139.1357 -169.0714 -3.4855 6.5102 0.1045

JOB |

Energies

Energy Value Units
SCF Done: -1817.39235998 Eh
Zero-point correction 0.315141 Eh
Thermal correction to Energy 0.338309 Eh
Thermal correction to Enthalpy 0.339254 Eh
Thermal correction to Gibbs Free Energy 0.258436 Eh
Sum of electronic and zero-point Energies -1817.077219 Eh
Sum of electronic and thermal Energies -1817.054051 Eh
Sum of electronic and thermal Enthalpies -1817.053106 Eh
Sum of electronic and thermal Free Energies -1817.133924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 3.0043 2.0376 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8767 -139.7786 -169.5558 -0.6774 -6.2923 -1.7533

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