GENERAL INFO

Title: 000171602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 4 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: -1092.07676754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4018 -4.6691 0.0282 5.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0688 -104.7224 -106.5867 -19.1840 -0.3314 -1.3239

JOB |

Energies

Energy Value Units
SCF Done: -1092.07674105 Eh
Zero-point correction 0.310374 Eh
Thermal correction to Energy 0.331213 Eh
Thermal correction to Enthalpy 0.332158 Eh
Thermal correction to Gibbs Free Energy 0.256913 Eh
Sum of electronic and zero-point Energies -1091.766367 Eh
Sum of electronic and thermal Energies -1091.745528 Eh
Sum of electronic and thermal Enthalpies -1091.744583 Eh
Sum of electronic and thermal Free Energies -1091.819828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5171 4.6079 0.0406 5.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6565 -102.8173 -106.6197 17.4750 0.5992 -0.7663

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