GENERAL INFO

Title: 000163573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1357.52101000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3972 2.8624 -2.3164 5.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6764 -144.2289 -134.8975 -10.3191 2.9560 -1.7656

JOB |

Energies

Energy Value Units
SCF Done: -1357.52092423 Eh
Zero-point correction 0.344064 Eh
Thermal correction to Energy 0.367422 Eh
Thermal correction to Enthalpy 0.368366 Eh
Thermal correction to Gibbs Free Energy 0.287071 Eh
Sum of electronic and zero-point Energies -1357.176860 Eh
Sum of electronic and thermal Energies -1357.153502 Eh
Sum of electronic and thermal Enthalpies -1357.152558 Eh
Sum of electronic and thermal Free Energies -1357.233853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3217 -2.9243 -2.3806 5.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2628 -142.1728 -135.9221 -8.9335 -2.1429 2.0632

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