GENERAL INFO

Title: 000087770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 2 O 2 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: -1701.34613438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.5509 0.0001 1.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6095 -92.4650 -83.3349 0.0015 0.0802 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1701.34613436 Eh
Zero-point correction 0.131067 Eh
Thermal correction to Energy 0.144891 Eh
Thermal correction to Enthalpy 0.145835 Eh
Thermal correction to Gibbs Free Energy 0.084887 Eh
Sum of electronic and zero-point Energies -1701.215068 Eh
Sum of electronic and thermal Energies -1701.201243 Eh
Sum of electronic and thermal Enthalpies -1701.200299 Eh
Sum of electronic and thermal Free Energies -1701.261248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5509 0.0001 1.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6096 -93.2648 -83.3348 -0.0001 -0.0321 0.0001

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