GENERAL INFO

Title: 000119506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -3094.90683685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.3969 0.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0965 -136.1875 -150.3538 0.0001 0.0000 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -3094.90683685 Eh
Zero-point correction 0.120066 Eh
Thermal correction to Energy 0.136464 Eh
Thermal correction to Enthalpy 0.137408 Eh
Thermal correction to Gibbs Free Energy 0.074138 Eh
Sum of electronic and zero-point Energies -3094.786770 Eh
Sum of electronic and thermal Energies -3094.770373 Eh
Sum of electronic and thermal Enthalpies -3094.769429 Eh
Sum of electronic and thermal Free Energies -3094.832699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.3968 0.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0965 -136.1875 -150.2861 -0.0001 0.0000 0.0023

Report data Creative Commons License
This HTML file Creative Commons License