GENERAL INFO

Title: 000045622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 2 S 3
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: -2308.94026942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 2.8696 -0.0005 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7059 -114.2349 -97.8717 0.0015 -9.8449 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -2308.94023392 Eh
Zero-point correction 0.121744 Eh
Thermal correction to Energy 0.134959 Eh
Thermal correction to Enthalpy 0.135903 Eh
Thermal correction to Gibbs Free Energy 0.078586 Eh
Sum of electronic and zero-point Energies -2308.818490 Eh
Sum of electronic and thermal Energies -2308.805275 Eh
Sum of electronic and thermal Enthalpies -2308.804330 Eh
Sum of electronic and thermal Free Energies -2308.861648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8695 0.0029 -0.0002 2.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3489 -91.8287 -90.7473 -0.0038 -0.0061 11.8298

Report data Creative Commons License
This HTML file Creative Commons License