GENERAL INFO

Title: 000149459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 O 3 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: -1432.29563833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4788 -2.9481 0.4226 3.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9032 -105.3845 -95.4880 8.0393 -0.7094 4.7052

JOB |

Energies

Energy Value Units
SCF Done: -1432.29563596 Eh
Zero-point correction 0.182199 Eh
Thermal correction to Energy 0.197701 Eh
Thermal correction to Enthalpy 0.198645 Eh
Thermal correction to Gibbs Free Energy 0.137415 Eh
Sum of electronic and zero-point Energies -1432.113437 Eh
Sum of electronic and thermal Energies -1432.097935 Eh
Sum of electronic and thermal Enthalpies -1432.096991 Eh
Sum of electronic and thermal Free Energies -1432.158221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7301 2.8275 -0.7563 3.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5875 -102.5202 -96.7208 -9.4052 2.3073 5.5385

Report data Creative Commons License
This HTML file Creative Commons License