GENERAL INFO

Title: 000130455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 3 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: -1403.58243862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4570 2.3477 0.9148 2.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6031 -156.7056 -156.0766 8.5530 9.3877 3.9147

JOB |

Energies

Energy Value Units
SCF Done: -1403.58242568 Eh
Zero-point correction 0.472423 Eh
Thermal correction to Energy 0.502293 Eh
Thermal correction to Enthalpy 0.503237 Eh
Thermal correction to Gibbs Free Energy 0.404203 Eh
Sum of electronic and zero-point Energies -1403.110002 Eh
Sum of electronic and thermal Energies -1403.080132 Eh
Sum of electronic and thermal Enthalpies -1403.079188 Eh
Sum of electronic and thermal Free Energies -1403.178223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5139 -2.2933 -0.9598 2.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3166 -155.0574 -156.5858 -8.1428 -9.1273 4.0445

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