GENERAL INFO

Title: 000284121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18OSiS2
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: -1742.02394919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1248 -1.6201 -0.4407 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3671 -122.8738 -138.5111 -2.7778 3.2532 -0.6457

JOB |

Energies

Energy Value Units
SCF Done: -1742.02387911 Eh
Zero-point correction 0.287364 Eh
Thermal correction to Energy 0.308145 Eh
Thermal correction to Enthalpy 0.309089 Eh
Thermal correction to Gibbs Free Energy 0.234181 Eh
Sum of electronic and zero-point Energies -1741.736515 Eh
Sum of electronic and thermal Energies -1741.715734 Eh
Sum of electronic and thermal Enthalpies -1741.714790 Eh
Sum of electronic and thermal Free Energies -1741.789698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3827 -1.4549 0.2512 2.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5335 -122.6109 -138.5469 0.3040 2.9998 2.4795

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