GENERAL INFO

Title: 000052589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 O 2 S 1
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: -1661.75461532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4714 3.4168 2.4214 4.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0347 -144.1167 -134.6250 12.3032 7.8615 -7.2819

JOB |

Energies

Energy Value Units
SCF Done: -1661.75462357 Eh
Zero-point correction 0.228176 Eh
Thermal correction to Energy 0.246362 Eh
Thermal correction to Enthalpy 0.247306 Eh
Thermal correction to Gibbs Free Energy 0.177374 Eh
Sum of electronic and zero-point Energies -1661.526448 Eh
Sum of electronic and thermal Energies -1661.508262 Eh
Sum of electronic and thermal Enthalpies -1661.507318 Eh
Sum of electronic and thermal Free Energies -1661.577249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6588 -4.1097 0.6603 4.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5282 -144.1750 -130.7116 16.4988 -1.1421 0.5285

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