GENERAL INFO

Title: 000152784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 3 O 1 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: -2043.87208297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2554 2.2160 0.1560 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0119 -80.6371 -84.5986 -3.4863 0.2339 0.8646

JOB |

Energies

Energy Value Units
SCF Done: -2043.87206988 Eh
Zero-point correction 0.045729 Eh
Thermal correction to Energy 0.055823 Eh
Thermal correction to Enthalpy 0.056767 Eh
Thermal correction to Gibbs Free Energy 0.008502 Eh
Sum of electronic and zero-point Energies -2043.826341 Eh
Sum of electronic and thermal Energies -2043.816247 Eh
Sum of electronic and thermal Enthalpies -2043.815303 Eh
Sum of electronic and thermal Free Energies -2043.863568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6663 -1.7067 -0.0041 3.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6652 -78.9649 -84.7064 -0.4510 -0.0120 0.0043

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