GENERAL INFO

Title: 000094964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 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: -1872.91947056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3608 0.0000 5.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8976 -76.1766 -76.0892 0.0000 -1.8402 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1872.91946306 Eh
Zero-point correction 0.115014 Eh
Thermal correction to Energy 0.126047 Eh
Thermal correction to Enthalpy 0.126991 Eh
Thermal correction to Gibbs Free Energy 0.074289 Eh
Sum of electronic and zero-point Energies -1872.804449 Eh
Sum of electronic and thermal Energies -1872.793417 Eh
Sum of electronic and thermal Enthalpies -1872.792472 Eh
Sum of electronic and thermal Free Energies -1872.845174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3609 0.0011 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0422 -74.2920 -75.9438 0.0001 -1.2247 0.0004

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