GENERAL INFO

Title: 000182472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114232
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: -1404.67792006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5373 4.2939 0.0989 5.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7307 -155.1725 -156.1251 -23.7872 0.4683 2.0608

JOB |

Energies

Energy Value Units
SCF Done: -1404.67792655 Eh
Zero-point correction 0.497578 Eh
Thermal correction to Energy 0.527577 Eh
Thermal correction to Enthalpy 0.528521 Eh
Thermal correction to Gibbs Free Energy 0.430315 Eh
Sum of electronic and zero-point Energies -1404.180348 Eh
Sum of electronic and thermal Energies -1404.150349 Eh
Sum of electronic and thermal Enthalpies -1404.149405 Eh
Sum of electronic and thermal Free Energies -1404.247611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7167 4.1405 0.0501 5.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7525 -151.9913 -156.1629 -20.9153 0.9633 2.1720

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