GENERAL INFO

Title: 000198714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2311.51617342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2452 4.2582 2.5527 6.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4105 -123.7084 -126.9700 0.4959 1.3833 4.0140

JOB |

Energies

Energy Value Units
SCF Done: -2311.51614079 Eh
Zero-point correction 0.121226 Eh
Thermal correction to Energy 0.136765 Eh
Thermal correction to Enthalpy 0.137709 Eh
Thermal correction to Gibbs Free Energy 0.076304 Eh
Sum of electronic and zero-point Energies -2311.394915 Eh
Sum of electronic and thermal Energies -2311.379376 Eh
Sum of electronic and thermal Enthalpies -2311.378432 Eh
Sum of electronic and thermal Free Energies -2311.439837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4235 4.4498 -1.8174 6.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9015 -121.1660 -128.7254 4.7202 0.2730 -2.7924

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