GENERAL INFO

Title: 000097717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1 O 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: -1848.43220642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4978 1.4698 -0.7275 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9309 -125.6000 -124.0919 2.2612 -0.2067 1.1885

JOB |

Energies

Energy Value Units
SCF Done: -1848.43218643 Eh
Zero-point correction 0.191151 Eh
Thermal correction to Energy 0.207494 Eh
Thermal correction to Enthalpy 0.208438 Eh
Thermal correction to Gibbs Free Energy 0.144711 Eh
Sum of electronic and zero-point Energies -1848.241035 Eh
Sum of electronic and thermal Energies -1848.224692 Eh
Sum of electronic and thermal Enthalpies -1848.223748 Eh
Sum of electronic and thermal Free Energies -1848.287475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6394 1.5806 0.1732 1.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2767 -124.6483 -123.5118 2.3596 1.0145 -0.1854

Report data Creative Commons License
This HTML file Creative Commons License