GENERAL INFO

Title: 000035460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1404.67839158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1141 -2.9675 -1.6804 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1411 -147.8660 -161.4082 -17.5768 -17.5845 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -1404.67834729 Eh
Zero-point correction 0.498609 Eh
Thermal correction to Energy 0.528329 Eh
Thermal correction to Enthalpy 0.529273 Eh
Thermal correction to Gibbs Free Energy 0.431698 Eh
Sum of electronic and zero-point Energies -1404.179738 Eh
Sum of electronic and thermal Energies -1404.150018 Eh
Sum of electronic and thermal Enthalpies -1404.149074 Eh
Sum of electronic and thermal Free Energies -1404.246650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1736 -3.0041 -1.4543 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4004 -146.5505 -161.0914 -16.9388 -15.9062 -0.2900

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