GENERAL INFO

Title: 000051841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 3 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: -1851.32051787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6377 -0.7383 -2.0864 2.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4052 -105.2036 -103.8677 1.3041 -7.7990 -1.3290

JOB |

Energies

Energy Value Units
SCF Done: -1851.32056282 Eh
Zero-point correction 0.123568 Eh
Thermal correction to Energy 0.138089 Eh
Thermal correction to Enthalpy 0.139033 Eh
Thermal correction to Gibbs Free Energy 0.078992 Eh
Sum of electronic and zero-point Energies -1851.196995 Eh
Sum of electronic and thermal Energies -1851.182474 Eh
Sum of electronic and thermal Enthalpies -1851.181530 Eh
Sum of electronic and thermal Free Energies -1851.241571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6867 0.2769 2.1583 2.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6060 -104.4194 -104.2162 -2.8156 7.6996 -2.0892

Report data Creative Commons License
This HTML file Creative Commons License