GENERAL INFO

Title: 000131862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 4 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: -1478.78224941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7839 3.3492 3.2310 4.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9954 -156.1869 -158.4550 1.1158 1.3714 4.3004

JOB |

Energies

Energy Value Units
SCF Done: -1478.78218459 Eh
Zero-point correction 0.479154 Eh
Thermal correction to Energy 0.509384 Eh
Thermal correction to Enthalpy 0.510328 Eh
Thermal correction to Gibbs Free Energy 0.416245 Eh
Sum of electronic and zero-point Energies -1478.303030 Eh
Sum of electronic and thermal Energies -1478.272801 Eh
Sum of electronic and thermal Enthalpies -1478.271857 Eh
Sum of electronic and thermal Free Energies -1478.365940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6130 -3.5987 3.0476 4.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8135 -156.3213 -158.4184 1.0683 -1.5237 -4.1600

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