GENERAL INFO

Title: 000284429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2S
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: -1395.19473382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1402 4.0895 -2.5975 6.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7577 -103.7043 -98.3659 -4.2796 1.7884 5.7474

JOB |

Energies

Energy Value Units
SCF Done: -1395.19473265 Eh
Zero-point correction 0.185984 Eh
Thermal correction to Energy 0.199941 Eh
Thermal correction to Enthalpy 0.200885 Eh
Thermal correction to Gibbs Free Energy 0.142132 Eh
Sum of electronic and zero-point Energies -1395.008748 Eh
Sum of electronic and thermal Energies -1394.994792 Eh
Sum of electronic and thermal Enthalpies -1394.993848 Eh
Sum of electronic and thermal Free Energies -1395.052600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0588 -0.3611 -4.8995 6.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2768 -94.7176 -106.2019 0.6095 7.9576 -0.7620

Report data Creative Commons License
This HTML file Creative Commons License