GENERAL INFO

Title: 000187904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 1 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: -1472.44537975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 2.0645 0.1080 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0356 -111.3513 -118.4148 -5.5057 0.0166 0.0908

JOB |

Energies

Energy Value Units
SCF Done: -1472.44545502 Eh
Zero-point correction 0.205634 Eh
Thermal correction to Energy 0.220570 Eh
Thermal correction to Enthalpy 0.221514 Eh
Thermal correction to Gibbs Free Energy 0.162783 Eh
Sum of electronic and zero-point Energies -1472.239821 Eh
Sum of electronic and thermal Energies -1472.224885 Eh
Sum of electronic and thermal Enthalpies -1472.223941 Eh
Sum of electronic and thermal Free Energies -1472.282672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6246 -2.0242 0.1133 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7913 -110.1513 -118.4142 -6.9589 -0.0279 -0.1243

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