GENERAL INFO

Title: 000041661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 O 4 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: -2119.16771500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7751 4.0234 2.8475 4.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0722 -132.6040 -141.9134 -7.6798 -12.8286 -3.9341

JOB |

Energies

Energy Value Units
SCF Done: -2119.16773383 Eh
Zero-point correction 0.201672 Eh
Thermal correction to Energy 0.221480 Eh
Thermal correction to Enthalpy 0.222424 Eh
Thermal correction to Gibbs Free Energy 0.149421 Eh
Sum of electronic and zero-point Energies -2118.966061 Eh
Sum of electronic and thermal Energies -2118.946254 Eh
Sum of electronic and thermal Enthalpies -2118.945310 Eh
Sum of electronic and thermal Free Energies -2119.018313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5714 -4.8737 0.9032 4.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6472 -139.6177 -133.0576 14.5205 4.0277 -4.0709

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