GENERAL INFO

Title: 000179928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 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: -2237.56920758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1964 -1.0402 -0.0003 3.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5154 -113.5014 -123.8690 3.4115 0.0003 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2237.56918555 Eh
Zero-point correction 0.129566 Eh
Thermal correction to Energy 0.142865 Eh
Thermal correction to Enthalpy 0.143809 Eh
Thermal correction to Gibbs Free Energy 0.088525 Eh
Sum of electronic and zero-point Energies -2237.439619 Eh
Sum of electronic and thermal Energies -2237.426320 Eh
Sum of electronic and thermal Enthalpies -2237.425376 Eh
Sum of electronic and thermal Free Energies -2237.480660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2591 -0.8226 0.0003 3.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3855 -112.9472 -123.8688 -2.7362 -0.0001 -0.0016

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