GENERAL INFO

Title: 000184760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 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: -1833.32195036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0140 -0.2572 -0.2643 3.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5686 -124.3761 -122.6564 2.8083 4.0544 10.8525

JOB |

Energies

Energy Value Units
SCF Done: -1833.32197130 Eh
Zero-point correction 0.208420 Eh
Thermal correction to Energy 0.224478 Eh
Thermal correction to Enthalpy 0.225422 Eh
Thermal correction to Gibbs Free Energy 0.161193 Eh
Sum of electronic and zero-point Energies -1833.113552 Eh
Sum of electronic and thermal Energies -1833.097494 Eh
Sum of electronic and thermal Enthalpies -1833.096549 Eh
Sum of electronic and thermal Free Energies -1833.160778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0246 -0.2656 0.0416 3.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7322 -112.2703 -134.3967 4.3475 0.5670 -0.0541

Report data Creative Commons License
This HTML file Creative Commons License