GENERAL INFO

Title: 000088164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 O 2 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: -2403.77932012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 0.0604 5.8994 5.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7440 -163.9810 -148.4643 18.5055 -0.6122 -0.2947

JOB |

Energies

Energy Value Units
SCF Done: -2403.77940163 Eh
Zero-point correction 0.179767 Eh
Thermal correction to Energy 0.198654 Eh
Thermal correction to Enthalpy 0.199599 Eh
Thermal correction to Gibbs Free Energy 0.128891 Eh
Sum of electronic and zero-point Energies -2403.599634 Eh
Sum of electronic and thermal Energies -2403.580747 Eh
Sum of electronic and thermal Enthalpies -2403.579803 Eh
Sum of electronic and thermal Free Energies -2403.650511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 0.0126 5.9012 5.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4119 -137.2920 -142.5477 21.5533 -0.0572 -0.0033

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