GENERAL INFO

Title: 000013626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 1 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: -1203.58685467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 -3.8527 -1.1445 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8191 -69.1461 -74.1546 11.1624 4.5050 -1.7779

JOB |

Energies

Energy Value Units
SCF Done: -1203.58686186 Eh
Zero-point correction 0.119493 Eh
Thermal correction to Energy 0.129875 Eh
Thermal correction to Enthalpy 0.130819 Eh
Thermal correction to Gibbs Free Energy 0.082758 Eh
Sum of electronic and zero-point Energies -1203.467369 Eh
Sum of electronic and thermal Energies -1203.456987 Eh
Sum of electronic and thermal Enthalpies -1203.456042 Eh
Sum of electronic and thermal Free Energies -1203.504103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2742 -3.9120 0.9418 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5077 -69.4705 -74.0091 -11.9211 3.9520 2.1836

Report data Creative Commons License
This HTML file Creative Commons License