GENERAL INFO

Title: 000024807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: 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: -1715.90046171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7481 0.0005 1.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7520 -50.7415 -51.1503 0.0007 -1.1848 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1715.90042986 Eh
Zero-point correction 0.003516 Eh
Thermal correction to Energy 0.009383 Eh
Thermal correction to Enthalpy 0.010327 Eh
Thermal correction to Gibbs Free Energy -0.028504 Eh
Sum of electronic and zero-point Energies -1715.896914 Eh
Sum of electronic and thermal Energies -1715.891047 Eh
Sum of electronic and thermal Enthalpies -1715.890103 Eh
Sum of electronic and thermal Free Energies -1715.928934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7481 0.0000 1.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8006 -50.6590 -51.1022 0.0000 -1.0856 0.0000

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