GENERAL INFO

Title: 000078854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 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: -1779.36882209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.7045 0.0004 0.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6818 -108.4909 -104.2569 0.0082 -6.1936 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1779.36882302 Eh
Zero-point correction 0.159424 Eh
Thermal correction to Energy 0.172988 Eh
Thermal correction to Enthalpy 0.173933 Eh
Thermal correction to Gibbs Free Energy 0.116121 Eh
Sum of electronic and zero-point Energies -1779.209399 Eh
Sum of electronic and thermal Energies -1779.195835 Eh
Sum of electronic and thermal Enthalpies -1779.194891 Eh
Sum of electronic and thermal Free Energies -1779.252702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.7045 0.0001 0.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3307 -108.3189 -104.6074 0.0117 6.6066 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License