GENERAL INFO

Title: 000140835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: S 7
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: -2785.88820828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2339 -0.0015 -0.0031 0.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8856 -92.7705 -93.9093 -0.0008 0.0108 0.3105

JOB |

Energies

Energy Value Units
SCF Done: -2785.88820640 Eh
Zero-point correction 0.007887 Eh
Thermal correction to Energy 0.017845 Eh
Thermal correction to Enthalpy 0.018790 Eh
Thermal correction to Gibbs Free Energy -0.029442 Eh
Sum of electronic and zero-point Energies -2785.880319 Eh
Sum of electronic and thermal Energies -2785.870361 Eh
Sum of electronic and thermal Enthalpies -2785.869417 Eh
Sum of electronic and thermal Free Energies -2785.917648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2339 0.0031 0.0031 0.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8855 -92.7616 -93.9183 0.0014 -0.0087 0.2936

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