GENERAL INFO

Title: 000246191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24Cl2O4S2
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: -2563.64579195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8036 -1.6806 -3.1744 4.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3466 -182.0945 -161.1906 3.6495 8.7750 -1.0890

JOB |

Energies

Energy Value Units
SCF Done: -2563.64573489 Eh
Zero-point correction 0.364571 Eh
Thermal correction to Energy 0.390929 Eh
Thermal correction to Enthalpy 0.391873 Eh
Thermal correction to Gibbs Free Energy 0.304164 Eh
Sum of electronic and zero-point Energies -2563.281164 Eh
Sum of electronic and thermal Energies -2563.254806 Eh
Sum of electronic and thermal Enthalpies -2563.253862 Eh
Sum of electronic and thermal Free Energies -2563.341571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1805 0.5675 -3.2127 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7327 -182.4307 -161.6363 -0.4667 -8.2445 2.1316

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