GENERAL INFO

Title: 000111074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 O 6 Si 3 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: -2114.14900686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5558 -1.4896 1.6715 6.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7731 -151.3041 -150.8607 7.4713 -10.0086 -0.8968

JOB |

Energies

Energy Value Units
SCF Done: -2114.14899028 Eh
Zero-point correction 0.374001 Eh
Thermal correction to Energy 0.406901 Eh
Thermal correction to Enthalpy 0.407845 Eh
Thermal correction to Gibbs Free Energy 0.303259 Eh
Sum of electronic and zero-point Energies -2113.774989 Eh
Sum of electronic and thermal Energies -2113.742089 Eh
Sum of electronic and thermal Enthalpies -2113.741145 Eh
Sum of electronic and thermal Free Energies -2113.845731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8985 0.6216 -0.0877 6.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8382 -150.7668 -147.9806 -2.1600 -2.6649 -2.5498

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