GENERAL INFO

Title: 000246203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClS
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: -1054.80811131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6012 -0.5400 0.2222 2.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0010 -58.7157 -62.6282 -0.2872 -5.4191 0.8725

JOB |

Energies

Energy Value Units
SCF Done: -1054.80810003 Eh
Zero-point correction 0.150383 Eh
Thermal correction to Energy 0.160434 Eh
Thermal correction to Enthalpy 0.161378 Eh
Thermal correction to Gibbs Free Energy 0.112329 Eh
Sum of electronic and zero-point Energies -1054.657718 Eh
Sum of electronic and thermal Energies -1054.647667 Eh
Sum of electronic and thermal Enthalpies -1054.646722 Eh
Sum of electronic and thermal Free Energies -1054.695771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5594 -0.7462 -0.0003 2.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4773 -61.1123 -58.1570 5.2538 -0.8052 0.3956

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