GENERAL INFO

Title: 000039232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1168.00542050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 -1.2957 0.2082 1.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0903 -69.8789 -68.5109 11.6179 0.4648 0.6690

JOB |

Energies

Energy Value Units
SCF Done: -1168.00536384 Eh
Zero-point correction 0.160657 Eh
Thermal correction to Energy 0.171248 Eh
Thermal correction to Enthalpy 0.172192 Eh
Thermal correction to Gibbs Free Energy 0.123988 Eh
Sum of electronic and zero-point Energies -1167.844707 Eh
Sum of electronic and thermal Energies -1167.834116 Eh
Sum of electronic and thermal Enthalpies -1167.833172 Eh
Sum of electronic and thermal Free Energies -1167.881376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6491 1.1978 0.1994 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1311 -65.8356 -68.4432 9.9737 -0.3020 -1.2150

Report data Creative Commons License
This HTML file Creative Commons License