GENERAL INFO

Title: 000177890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 5 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: -3346.87744372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7706 -1.2593 2.5105 3.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4119 -171.6957 -157.9545 -7.1250 23.8205 -1.1900

JOB |

Energies

Energy Value Units
SCF Done: -3346.87744996 Eh
Zero-point correction 0.163305 Eh
Thermal correction to Energy 0.184995 Eh
Thermal correction to Enthalpy 0.185939 Eh
Thermal correction to Gibbs Free Energy 0.109548 Eh
Sum of electronic and zero-point Energies -3346.714145 Eh
Sum of electronic and thermal Energies -3346.692455 Eh
Sum of electronic and thermal Enthalpies -3346.691511 Eh
Sum of electronic and thermal Free Energies -3346.767902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7406 -1.3763 2.4698 3.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1642 -172.2205 -158.5198 -8.1064 23.8544 -0.6935

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