GENERAL INFO

Title: 000147496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 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: -2011.57844056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9175 0.7996 -1.2442 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9774 -90.0492 -89.3044 -0.3926 1.0139 0.2425

JOB |

Energies

Energy Value Units
SCF Done: -2011.57841198 Eh
Zero-point correction 0.134175 Eh
Thermal correction to Energy 0.147544 Eh
Thermal correction to Enthalpy 0.148488 Eh
Thermal correction to Gibbs Free Energy 0.092600 Eh
Sum of electronic and zero-point Energies -2011.444237 Eh
Sum of electronic and thermal Energies -2011.430868 Eh
Sum of electronic and thermal Enthalpies -2011.429923 Eh
Sum of electronic and thermal Free Energies -2011.485812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8753 -0.6583 1.4146 3.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1007 -89.7099 -89.4108 0.9000 -2.0025 0.2695

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