GENERAL INFO

Title: 000245251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2O2S2
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: -2404.95050312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6982 0.3309 -1.5580 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6441 -145.1875 -141.4001 -1.8063 -6.4841 9.5195

JOB |

Energies

Energy Value Units
SCF Done: -2404.95056581 Eh
Zero-point correction 0.201267 Eh
Thermal correction to Energy 0.220955 Eh
Thermal correction to Enthalpy 0.221899 Eh
Thermal correction to Gibbs Free Energy 0.148184 Eh
Sum of electronic and zero-point Energies -2404.749299 Eh
Sum of electronic and thermal Energies -2404.729611 Eh
Sum of electronic and thermal Enthalpies -2404.728667 Eh
Sum of electronic and thermal Free Energies -2404.802382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8274 0.9588 1.1919 1.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6753 -152.0151 -133.6432 -1.5199 -4.7676 -4.2775

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