GENERAL INFO

Title: 000036904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 4 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: -2617.52565937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4438 -1.9294 -0.1364 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1683 -105.0485 -113.8054 2.8474 0.3414 0.4485

JOB |

Energies

Energy Value Units
SCF Done: -2617.52564078 Eh
Zero-point correction 0.067540 Eh
Thermal correction to Energy 0.081181 Eh
Thermal correction to Enthalpy 0.082126 Eh
Thermal correction to Gibbs Free Energy 0.025056 Eh
Sum of electronic and zero-point Energies -2617.458101 Eh
Sum of electronic and thermal Energies -2617.444459 Eh
Sum of electronic and thermal Enthalpies -2617.443515 Eh
Sum of electronic and thermal Free Energies -2617.500584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4387 -1.9390 0.1640 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2015 -103.9869 -113.9199 4.0011 1.3163 0.2048

Report data Creative Commons License
This HTML file Creative Commons License