GENERAL INFO

Title: 000119403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1094.05379740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1462 -3.3126 -1.3383 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7246 -64.9828 -64.8283 6.7899 5.2078 -0.4474

JOB |

Energies

Energy Value Units
SCF Done: -1094.05383848 Eh
Zero-point correction 0.178224 Eh
Thermal correction to Energy 0.189445 Eh
Thermal correction to Enthalpy 0.190389 Eh
Thermal correction to Gibbs Free Energy 0.138274 Eh
Sum of electronic and zero-point Energies -1093.875614 Eh
Sum of electronic and thermal Energies -1093.864394 Eh
Sum of electronic and thermal Enthalpies -1093.863450 Eh
Sum of electronic and thermal Free Energies -1093.915564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3850 3.3396 1.0029 3.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5716 -63.2044 -64.6146 -5.4174 -4.0657 0.1396

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