GENERAL INFO

Title: 000126890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 6 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: -1511.15478671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1174 -1.3287 -1.9877 2.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0941 -145.7331 -146.6796 17.4174 -14.6357 -4.4959

JOB |

Energies

Energy Value Units
SCF Done: -1511.15474674 Eh
Zero-point correction 0.403282 Eh
Thermal correction to Energy 0.431504 Eh
Thermal correction to Enthalpy 0.432449 Eh
Thermal correction to Gibbs Free Energy 0.340752 Eh
Sum of electronic and zero-point Energies -1510.751465 Eh
Sum of electronic and thermal Energies -1510.723242 Eh
Sum of electronic and thermal Enthalpies -1510.722298 Eh
Sum of electronic and thermal Free Energies -1510.813995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9363 1.3293 -2.0793 2.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7556 -148.9871 -146.1657 19.7530 14.0158 3.5167

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