GENERAL INFO

Title: 000033264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -2689.79125012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1391 2.3284 -1.6947 3.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6427 -95.8946 -96.3769 -6.5414 4.7829 0.3735

JOB |

Energies

Energy Value Units
SCF Done: -2689.79122325 Eh
Zero-point correction 0.053869 Eh
Thermal correction to Energy 0.066038 Eh
Thermal correction to Enthalpy 0.066983 Eh
Thermal correction to Gibbs Free Energy 0.013124 Eh
Sum of electronic and zero-point Energies -2689.737355 Eh
Sum of electronic and thermal Energies -2689.725185 Eh
Sum of electronic and thermal Enthalpies -2689.724241 Eh
Sum of electronic and thermal Free Energies -2689.778099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 3.0728 0.0029 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9405 -93.5837 -95.8423 -9.2493 -0.0055 0.0047

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