GENERAL INFO

Title: 000105074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 5 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: -1591.80293526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8544 -3.9532 2.2684 5.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4802 -164.0260 -174.2586 15.5981 13.0478 -1.5680

JOB |

Energies

Energy Value Units
SCF Done: -1591.80291063 Eh
Zero-point correction 0.494655 Eh
Thermal correction to Energy 0.522884 Eh
Thermal correction to Enthalpy 0.523828 Eh
Thermal correction to Gibbs Free Energy 0.436164 Eh
Sum of electronic and zero-point Energies -1591.308256 Eh
Sum of electronic and thermal Energies -1591.280027 Eh
Sum of electronic and thermal Enthalpies -1591.279082 Eh
Sum of electronic and thermal Free Energies -1591.366747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8884 -3.8780 -2.3538 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7250 -163.9410 -174.1974 -13.9915 13.5945 1.6968

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