GENERAL INFO

Title: 000133785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1517.87187878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7041 -1.8558 -2.1606 3.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9782 -170.6102 -170.1721 -13.6085 3.4309 -0.7594

JOB |

Energies

Energy Value Units
SCF Done: -1517.87174937 Eh
Zero-point correction 0.506345 Eh
Thermal correction to Energy 0.536940 Eh
Thermal correction to Enthalpy 0.537884 Eh
Thermal correction to Gibbs Free Energy 0.442205 Eh
Sum of electronic and zero-point Energies -1517.365404 Eh
Sum of electronic and thermal Energies -1517.334809 Eh
Sum of electronic and thermal Enthalpies -1517.333865 Eh
Sum of electronic and thermal Free Energies -1517.429544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6596 -2.2094 -1.8382 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6682 -169.6430 -169.4605 -12.9710 4.7448 -0.8102

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