GENERAL INFO

Title: 000189593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 4 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: -1506.26590725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6312 -2.7159 4.6103 5.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2443 -104.4604 -104.7720 10.7529 18.2270 -1.3718

JOB |

Energies

Energy Value Units
SCF Done: -1506.26591986 Eh
Zero-point correction 0.164400 Eh
Thermal correction to Energy 0.180364 Eh
Thermal correction to Enthalpy 0.181309 Eh
Thermal correction to Gibbs Free Energy 0.118374 Eh
Sum of electronic and zero-point Energies -1506.101520 Eh
Sum of electronic and thermal Energies -1506.085555 Eh
Sum of electronic and thermal Enthalpies -1506.084611 Eh
Sum of electronic and thermal Free Energies -1506.147546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5233 -2.5828 4.6993 5.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0969 -102.1209 -104.5331 11.8337 17.5279 -0.8528

Report data Creative Commons License
This HTML file Creative Commons License