GENERAL INFO

Title: 000153214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 N 2 O 1 S 1
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: -1848.53547365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0229 -3.3240 0.4217 3.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5039 -111.3779 -109.2542 11.5707 -1.1986 1.8319

JOB |

Energies

Energy Value Units
SCF Done: -1848.53552146 Eh
Zero-point correction 0.134521 Eh
Thermal correction to Energy 0.148381 Eh
Thermal correction to Enthalpy 0.149325 Eh
Thermal correction to Gibbs Free Energy 0.090888 Eh
Sum of electronic and zero-point Energies -1848.401001 Eh
Sum of electronic and thermal Energies -1848.387141 Eh
Sum of electronic and thermal Enthalpies -1848.386197 Eh
Sum of electronic and thermal Free Energies -1848.444633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6944 -3.4343 -0.0020 3.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4907 -115.3751 -108.9051 -11.9103 0.0076 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License