GENERAL INFO

Title: 000247100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClNOS2
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: -1578.43666526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 1.3226 -0.0004 1.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1133 -87.5644 -79.5716 5.5866 -0.0040 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1578.43666779 Eh
Zero-point correction 0.083535 Eh
Thermal correction to Energy 0.093797 Eh
Thermal correction to Enthalpy 0.094741 Eh
Thermal correction to Gibbs Free Energy 0.046394 Eh
Sum of electronic and zero-point Energies -1578.353133 Eh
Sum of electronic and thermal Energies -1578.342871 Eh
Sum of electronic and thermal Enthalpies -1578.341927 Eh
Sum of electronic and thermal Free Energies -1578.390274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0973 1.3206 0.0004 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3732 -86.3535 -79.5717 5.9224 0.0009 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License