GENERAL INFO

Title: 000097760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 1 O 3 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: -1239.63141534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0893 -1.9973 0.8514 7.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1602 -76.4271 -60.9614 5.4873 -2.3831 4.1302

JOB |

Energies

Energy Value Units
SCF Done: -1239.63139843 Eh
Zero-point correction 0.110889 Eh
Thermal correction to Energy 0.120938 Eh
Thermal correction to Enthalpy 0.121883 Eh
Thermal correction to Gibbs Free Energy 0.075055 Eh
Sum of electronic and zero-point Energies -1239.520509 Eh
Sum of electronic and thermal Energies -1239.510460 Eh
Sum of electronic and thermal Enthalpies -1239.509516 Eh
Sum of electronic and thermal Free Energies -1239.556343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9790 4.3113 0.7949 7.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0580 -71.6446 -60.4477 5.2643 2.7319 -2.0756

Report data Creative Commons License
This HTML file Creative Commons License