GENERAL INFO

Title: 000047244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1509.55416515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0913 -2.0118 1.3247 3.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9310 -104.1141 -121.2690 -4.6201 5.8618 -2.8549

JOB |

Energies

Energy Value Units
SCF Done: -1509.55417574 Eh
Zero-point correction 0.205563 Eh
Thermal correction to Energy 0.221377 Eh
Thermal correction to Enthalpy 0.222321 Eh
Thermal correction to Gibbs Free Energy 0.159146 Eh
Sum of electronic and zero-point Energies -1509.348613 Eh
Sum of electronic and thermal Energies -1509.332799 Eh
Sum of electronic and thermal Enthalpies -1509.331855 Eh
Sum of electronic and thermal Free Energies -1509.395030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2570 -1.5775 -1.5044 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7675 -104.3223 -119.6040 3.1607 6.0463 5.9795

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