GENERAL INFO

Title: 000047079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 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: -2767.06949239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0267 -2.1413 -0.5283 3.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6868 -110.2297 -109.1643 -2.7150 0.1113 -4.2866

JOB |

Energies

Energy Value Units
SCF Done: -2767.06950155 Eh
Zero-point correction 0.086481 Eh
Thermal correction to Energy 0.100894 Eh
Thermal correction to Enthalpy 0.101838 Eh
Thermal correction to Gibbs Free Energy 0.041759 Eh
Sum of electronic and zero-point Energies -2766.983021 Eh
Sum of electronic and thermal Energies -2766.968608 Eh
Sum of electronic and thermal Enthalpies -2766.967664 Eh
Sum of electronic and thermal Free Energies -2767.027743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9146 -2.2243 -0.7639 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0450 -111.9851 -106.4074 4.9203 2.2043 -1.7745

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