GENERAL INFO

Title: 000265726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H3Cl5O2S
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: -3192.37951175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9746 -0.0388 -0.0465 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7420 -140.4766 -138.7459 0.0822 4.7789 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -3192.37949180 Eh
Zero-point correction 0.096240 Eh
Thermal correction to Energy 0.113471 Eh
Thermal correction to Enthalpy 0.114415 Eh
Thermal correction to Gibbs Free Energy 0.048599 Eh
Sum of electronic and zero-point Energies -3192.283252 Eh
Sum of electronic and thermal Energies -3192.266021 Eh
Sum of electronic and thermal Enthalpies -3192.265077 Eh
Sum of electronic and thermal Free Energies -3192.330892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9719 -0.0017 0.1166 1.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1847 -140.4784 -138.3669 -0.0053 5.5288 -0.0318

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