GENERAL INFO

Title: 000100906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -1206.47066357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7214 1.1503 3.7506 6.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6893 -114.7824 -116.7204 13.5017 10.0168 -4.4004

JOB |

Energies

Energy Value Units
SCF Done: -1206.47055746 Eh
Zero-point correction 0.343217 Eh
Thermal correction to Energy 0.365219 Eh
Thermal correction to Enthalpy 0.366163 Eh
Thermal correction to Gibbs Free Energy 0.289338 Eh
Sum of electronic and zero-point Energies -1206.127341 Eh
Sum of electronic and thermal Energies -1206.105339 Eh
Sum of electronic and thermal Enthalpies -1206.104394 Eh
Sum of electronic and thermal Free Energies -1206.181220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7983 0.6242 -3.7576 6.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5182 -113.9538 -117.0521 -12.4242 10.5602 4.0269

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