GENERAL INFO

Title: 000145507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 Si 2 S 1
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: -1293.06374317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 2.1505 0.0125 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3507 -98.9660 -92.3421 0.0009 0.4478 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -1293.06376283 Eh
Zero-point correction 0.255233 Eh
Thermal correction to Energy 0.274490 Eh
Thermal correction to Enthalpy 0.275434 Eh
Thermal correction to Gibbs Free Energy 0.207564 Eh
Sum of electronic and zero-point Energies -1292.808529 Eh
Sum of electronic and thermal Energies -1292.789273 Eh
Sum of electronic and thermal Enthalpies -1292.788329 Eh
Sum of electronic and thermal Free Energies -1292.856199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.1499 0.0014 2.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3111 -98.5202 -92.3808 -0.0017 0.2127 0.0002

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