GENERAL INFO

Title: 000260421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO3S
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: -1431.09761147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1231 -1.5308 4.9707 7.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8989 -94.6603 -98.7428 9.9199 6.6347 -2.7997

JOB |

Energies

Energy Value Units
SCF Done: -1431.09760476 Eh
Zero-point correction 0.159682 Eh
Thermal correction to Energy 0.174591 Eh
Thermal correction to Enthalpy 0.175535 Eh
Thermal correction to Gibbs Free Energy 0.115401 Eh
Sum of electronic and zero-point Energies -1430.937923 Eh
Sum of electronic and thermal Energies -1430.923014 Eh
Sum of electronic and thermal Enthalpies -1430.922069 Eh
Sum of electronic and thermal Free Energies -1430.982203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8080 2.7917 -3.4303 7.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4212 -98.2681 -96.0160 -9.1528 -5.9933 1.5864

Report data Creative Commons License
This HTML file Creative Commons License