GENERAL INFO

Title: 000083325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3 O 2 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: -2083.38004969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 -0.7766 -1.5172 2.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7123 -88.6893 -86.6781 7.7795 4.0224 2.5775

JOB |

Energies

Energy Value Units
SCF Done: -2083.38004668 Eh
Zero-point correction 0.085947 Eh
Thermal correction to Energy 0.098198 Eh
Thermal correction to Enthalpy 0.099142 Eh
Thermal correction to Gibbs Free Energy 0.044342 Eh
Sum of electronic and zero-point Energies -2083.294099 Eh
Sum of electronic and thermal Energies -2083.281848 Eh
Sum of electronic and thermal Enthalpies -2083.280904 Eh
Sum of electronic and thermal Free Energies -2083.335704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5567 -1.1226 1.4194 2.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0221 -86.3168 -87.6182 -8.8466 2.4292 -3.6507

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