GENERAL INFO

Title: 000212555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO2S2
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: -1922.37328682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5539 -0.0001 -0.0010 6.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2191 -135.9754 -125.0979 0.0013 -0.0032 6.7167

JOB |

Energies

Energy Value Units
SCF Done: -1922.37328693 Eh
Zero-point correction 0.173603 Eh
Thermal correction to Energy 0.189645 Eh
Thermal correction to Enthalpy 0.190589 Eh
Thermal correction to Gibbs Free Energy 0.128358 Eh
Sum of electronic and zero-point Energies -1922.199684 Eh
Sum of electronic and thermal Energies -1922.183642 Eh
Sum of electronic and thermal Enthalpies -1922.182698 Eh
Sum of electronic and thermal Free Energies -1922.244929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5539 -0.0003 0.0003 6.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3842 -135.9593 -125.1140 -0.0033 -0.0004 6.7297

Report data Creative Commons License
This HTML file Creative Commons License