GENERAL INFO

Title: 000078928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -1125.16115781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1417 1.1155 -0.0004 5.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8617 -59.0535 -61.8731 -1.0841 0.0019 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1125.16116422 Eh
Zero-point correction 0.065494 Eh
Thermal correction to Energy 0.072775 Eh
Thermal correction to Enthalpy 0.073720 Eh
Thermal correction to Gibbs Free Energy 0.032494 Eh
Sum of electronic and zero-point Energies -1125.095670 Eh
Sum of electronic and thermal Energies -1125.088389 Eh
Sum of electronic and thermal Enthalpies -1125.087445 Eh
Sum of electronic and thermal Free Energies -1125.128670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6307 -2.4979 0.0004 5.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4071 -59.4385 -61.8730 0.4067 -0.0021 0.0000

Report data Creative Commons License
This HTML file Creative Commons License