GENERAL INFO

Title: 000281907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClO2S
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: -1320.32183832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7461 4.4085 3.3466 5.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9164 -92.3274 -82.7168 6.1224 5.1918 -1.0027

JOB |

Energies

Energy Value Units
SCF Done: -1320.32173081 Eh
Zero-point correction 0.201117 Eh
Thermal correction to Energy 0.213002 Eh
Thermal correction to Enthalpy 0.213946 Eh
Thermal correction to Gibbs Free Energy 0.163773 Eh
Sum of electronic and zero-point Energies -1320.120613 Eh
Sum of electronic and thermal Energies -1320.108729 Eh
Sum of electronic and thermal Enthalpies -1320.107784 Eh
Sum of electronic and thermal Free Energies -1320.157957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 4.7462 2.9753 5.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6622 -91.6205 -82.9493 7.3569 6.1909 0.1044

Report data Creative Commons License
This HTML file Creative Commons License