GENERAL INFO

Title: 000082039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 O 3 Si 1 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: -1111.43314707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1344 0.0004 0.1081 1.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6669 -65.6776 -84.9401 -0.0480 9.4632 0.0685

JOB |

Energies

Energy Value Units
SCF Done: -1111.43309839 Eh
Zero-point correction 0.188255 Eh
Thermal correction to Energy 0.204003 Eh
Thermal correction to Enthalpy 0.204947 Eh
Thermal correction to Gibbs Free Energy 0.140745 Eh
Sum of electronic and zero-point Energies -1111.244843 Eh
Sum of electronic and thermal Energies -1111.229095 Eh
Sum of electronic and thermal Enthalpies -1111.228151 Eh
Sum of electronic and thermal Free Energies -1111.292353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1282 0.0019 0.1621 1.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8862 -65.6779 -84.0346 -0.0266 9.9355 0.0146

Report data Creative Commons License
This HTML file Creative Commons License