GENERAL INFO

Title: 000025353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1317.90472398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9174 0.0000 0.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2608 -36.3611 -39.7359 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1317.90472398 Eh
Zero-point correction 0.002235 Eh
Thermal correction to Energy 0.006307 Eh
Thermal correction to Enthalpy 0.007252 Eh
Thermal correction to Gibbs Free Energy -0.026276 Eh
Sum of electronic and zero-point Energies -1317.902489 Eh
Sum of electronic and thermal Energies -1317.898417 Eh
Sum of electronic and thermal Enthalpies -1317.897472 Eh
Sum of electronic and thermal Free Energies -1317.931000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9174 0.0000 0.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2608 -36.3273 -39.7359 0.0000 0.0000 0.0000

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