GENERAL INFO

Title: 000295458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl4O3S
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: -2966.38248431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5481 1.3670 -1.1118 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4825 -161.5176 -157.2630 7.7904 8.1649 -0.7831

JOB |

Energies

Energy Value Units
SCF Done: -2966.38229737 Eh
Zero-point correction 0.244134 Eh
Thermal correction to Energy 0.267792 Eh
Thermal correction to Enthalpy 0.268736 Eh
Thermal correction to Gibbs Free Energy 0.185681 Eh
Sum of electronic and zero-point Energies -2966.138164 Eh
Sum of electronic and thermal Energies -2966.114506 Eh
Sum of electronic and thermal Enthalpies -2966.113561 Eh
Sum of electronic and thermal Free Energies -2966.196616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 2.1154 -0.1484 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8617 -157.2452 -155.3575 3.4008 10.2097 0.5258

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