GENERAL INFO

Title: 000087312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 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: -1092.86283562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8316 -0.2347 0.0796 3.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6042 -62.8774 -63.7254 0.4498 -0.2559 0.3799

JOB |

Energies

Energy Value Units
SCF Done: -1092.86275976 Eh
Zero-point correction 0.159456 Eh
Thermal correction to Energy 0.168285 Eh
Thermal correction to Enthalpy 0.169229 Eh
Thermal correction to Gibbs Free Energy 0.124588 Eh
Sum of electronic and zero-point Energies -1092.703304 Eh
Sum of electronic and thermal Energies -1092.694475 Eh
Sum of electronic and thermal Enthalpies -1092.693531 Eh
Sum of electronic and thermal Free Energies -1092.738172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8302 -0.1871 0.1972 3.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9126 -62.8419 -63.7761 0.5282 -0.1590 0.2979

Report data Creative Commons License
This HTML file Creative Commons License