GENERAL INFO

Title: 000109737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -1477.63882353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3157 3.7037 0.8936 6.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3883 -155.6192 -158.4684 -4.2553 2.4459 1.9560

JOB |

Energies

Energy Value Units
SCF Done: -1477.63875989 Eh
Zero-point correction 0.469939 Eh
Thermal correction to Energy 0.500968 Eh
Thermal correction to Enthalpy 0.501912 Eh
Thermal correction to Gibbs Free Energy 0.400093 Eh
Sum of electronic and zero-point Energies -1477.168821 Eh
Sum of electronic and thermal Energies -1477.137792 Eh
Sum of electronic and thermal Enthalpies -1477.136848 Eh
Sum of electronic and thermal Free Energies -1477.238667 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2901 3.7885 0.6559 6.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1382 -154.9963 -158.4897 -4.7881 4.4644 0.8105

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