GENERAL INFO

Title: 000045144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1 O 2 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: -1164.64640495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 -1.1585 0.6578 1.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2164 -60.3989 -64.4737 7.7647 -4.6603 -3.4759

JOB |

Energies

Energy Value Units
SCF Done: -1164.64638744 Eh
Zero-point correction 0.106022 Eh
Thermal correction to Energy 0.115911 Eh
Thermal correction to Enthalpy 0.116855 Eh
Thermal correction to Gibbs Free Energy 0.066452 Eh
Sum of electronic and zero-point Energies -1164.540366 Eh
Sum of electronic and thermal Energies -1164.530477 Eh
Sum of electronic and thermal Enthalpies -1164.529533 Eh
Sum of electronic and thermal Free Energies -1164.579936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6393 0.7688 1.1191 1.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0548 -63.4205 -60.4080 4.8734 7.1969 4.2920

Report data Creative Commons License
This HTML file Creative Commons License