GENERAL INFO

Title: 000238876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Cl3OS3
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: -2843.43979989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1759 2.7266 -1.9052 4.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5988 -114.9007 -116.6684 7.7313 -3.7768 2.9592

JOB |

Energies

Energy Value Units
SCF Done: -2843.43977312 Eh
Zero-point correction 0.113009 Eh
Thermal correction to Energy 0.129404 Eh
Thermal correction to Enthalpy 0.130349 Eh
Thermal correction to Gibbs Free Energy 0.065472 Eh
Sum of electronic and zero-point Energies -2843.326764 Eh
Sum of electronic and thermal Energies -2843.310369 Eh
Sum of electronic and thermal Enthalpies -2843.309425 Eh
Sum of electronic and thermal Free Energies -2843.374302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2172 -3.2813 -0.1832 4.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2672 -118.0747 -113.4384 11.1472 -0.6500 -1.3941

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