GENERAL INFO

Title: 000083413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Si 1 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: -1361.26677835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2588 -0.0001 1.4737 1.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2657 -90.1520 -86.1416 0.0004 1.9548 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1361.26677925 Eh
Zero-point correction 0.213370 Eh
Thermal correction to Energy 0.228119 Eh
Thermal correction to Enthalpy 0.229063 Eh
Thermal correction to Gibbs Free Energy 0.171424 Eh
Sum of electronic and zero-point Energies -1361.053410 Eh
Sum of electronic and thermal Energies -1361.038660 Eh
Sum of electronic and thermal Enthalpies -1361.037716 Eh
Sum of electronic and thermal Free Energies -1361.095355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2617 0.0000 -1.4712 1.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1218 -90.1520 -85.9881 0.0000 -2.0780 0.0000

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