GENERAL INFO

Title: 000148113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80430
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: -3346.87999094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4398 -3.1227 3.4677 4.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6234 -174.3667 -161.7563 -3.5045 18.5311 4.9004

JOB |

Energies

Energy Value Units
SCF Done: -3346.88000364 Eh
Zero-point correction 0.163886 Eh
Thermal correction to Energy 0.185371 Eh
Thermal correction to Enthalpy 0.186315 Eh
Thermal correction to Gibbs Free Energy 0.110972 Eh
Sum of electronic and zero-point Energies -3346.716118 Eh
Sum of electronic and thermal Energies -3346.694633 Eh
Sum of electronic and thermal Enthalpies -3346.693689 Eh
Sum of electronic and thermal Free Energies -3346.769031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 3.1361 3.4263 4.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9487 -175.3738 -161.6748 -4.1338 -18.6603 -6.0348

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