GENERAL INFO

Title: 000052753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 6 Cl 10 S 2
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: -5970.08057912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0037 -4.0258 4.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0351 -244.1014 -234.3188 0.0018 0.0000 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -5970.08057912 Eh
Zero-point correction 0.167313 Eh
Thermal correction to Energy 0.196333 Eh
Thermal correction to Enthalpy 0.197277 Eh
Thermal correction to Gibbs Free Energy 0.098265 Eh
Sum of electronic and zero-point Energies -5969.913266 Eh
Sum of electronic and thermal Energies -5969.884246 Eh
Sum of electronic and thermal Enthalpies -5969.883302 Eh
Sum of electronic and thermal Free Energies -5969.982314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 4.0259 4.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0352 -244.1015 -233.5176 -0.0016 0.0000 -0.0006

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