GENERAL INFO

Title: 000171150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 5 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: -1167.19400202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5192 -3.6528 1.7360 4.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0770 -101.9373 -106.6443 15.2524 0.1298 4.8087

JOB |

Energies

Energy Value Units
SCF Done: -1167.19390620 Eh
Zero-point correction 0.314517 Eh
Thermal correction to Energy 0.336235 Eh
Thermal correction to Enthalpy 0.337179 Eh
Thermal correction to Gibbs Free Energy 0.257993 Eh
Sum of electronic and zero-point Energies -1166.879389 Eh
Sum of electronic and thermal Energies -1166.857671 Eh
Sum of electronic and thermal Enthalpies -1166.856727 Eh
Sum of electronic and thermal Free Energies -1166.935914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3629 3.5195 -2.1021 4.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8438 -101.6202 -107.4940 -15.9798 1.3786 3.8826

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