GENERAL INFO

Title: 000271248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl3S
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: -2276.82387617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 0.2467 0.0558 0.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4579 -124.3104 -125.4334 -1.4234 0.1693 -2.2235

JOB |

Energies

Energy Value Units
SCF Done: -2276.82387414 Eh
Zero-point correction 0.154416 Eh
Thermal correction to Energy 0.169437 Eh
Thermal correction to Enthalpy 0.170381 Eh
Thermal correction to Gibbs Free Energy 0.110879 Eh
Sum of electronic and zero-point Energies -2276.669458 Eh
Sum of electronic and thermal Energies -2276.654437 Eh
Sum of electronic and thermal Enthalpies -2276.653493 Eh
Sum of electronic and thermal Free Energies -2276.712996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 0.2433 -0.0458 0.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5427 -124.4018 -125.2514 1.0808 0.1928 2.2474

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