GENERAL INFO

Title: 000139341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: S 5
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: -1989.90380679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 -0.1821 -0.1504 0.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1007 -65.2378 -68.0097 -0.0934 -0.0590 0.0630

JOB |

Energies

Energy Value Units
SCF Done: -1989.90380565 Eh
Zero-point correction 0.005400 Eh
Thermal correction to Energy 0.012606 Eh
Thermal correction to Enthalpy 0.013550 Eh
Thermal correction to Gibbs Free Energy -0.027678 Eh
Sum of electronic and zero-point Energies -1989.898406 Eh
Sum of electronic and thermal Energies -1989.891200 Eh
Sum of electronic and thermal Enthalpies -1989.890256 Eh
Sum of electronic and thermal Free Energies -1989.931483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 -0.0687 -0.1618 0.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2575 -65.0896 -68.0019 -0.0884 0.1547 0.0692

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