GENERAL INFO

Title: 000066815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1353.79383198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6787 -2.0923 -1.4596 4.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0791 -84.5667 -88.1676 6.0225 -8.5948 -1.2689

JOB |

Energies

Energy Value Units
SCF Done: -1353.79384534 Eh
Zero-point correction 0.125988 Eh
Thermal correction to Energy 0.138913 Eh
Thermal correction to Enthalpy 0.139857 Eh
Thermal correction to Gibbs Free Energy 0.085838 Eh
Sum of electronic and zero-point Energies -1353.667857 Eh
Sum of electronic and thermal Energies -1353.654933 Eh
Sum of electronic and thermal Enthalpies -1353.653988 Eh
Sum of electronic and thermal Free Energies -1353.708007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4702 2.4073 1.4842 4.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0258 -82.5749 -88.5520 -6.6634 8.6618 -1.6115

Report data Creative Commons License
This HTML file Creative Commons License