GENERAL INFO

Title: 000028013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 4 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: -1263.91011533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 0.8538 -0.4549 0.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2358 -93.3555 -94.8391 -3.4989 -3.1615 3.4532

JOB |

Energies

Energy Value Units
SCF Done: -1263.91004229 Eh
Zero-point correction 0.227692 Eh
Thermal correction to Energy 0.246679 Eh
Thermal correction to Enthalpy 0.247623 Eh
Thermal correction to Gibbs Free Energy 0.176062 Eh
Sum of electronic and zero-point Energies -1263.682350 Eh
Sum of electronic and thermal Energies -1263.663363 Eh
Sum of electronic and thermal Enthalpies -1263.662419 Eh
Sum of electronic and thermal Free Energies -1263.733980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 0.8221 0.4790 0.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3420 -93.6032 -95.0215 0.6075 -2.6127 -2.6225

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