GENERAL INFO

Title: 000159618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 6 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: -1665.75867714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8816 4.4428 1.8403 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2258 -176.8290 -173.6852 2.8693 27.8030 0.9904

JOB |

Energies

Energy Value Units
SCF Done: -1665.75861833 Eh
Zero-point correction 0.477014 Eh
Thermal correction to Energy 0.504634 Eh
Thermal correction to Enthalpy 0.505578 Eh
Thermal correction to Gibbs Free Energy 0.419305 Eh
Sum of electronic and zero-point Energies -1665.281605 Eh
Sum of electronic and thermal Energies -1665.253984 Eh
Sum of electronic and thermal Enthalpies -1665.253040 Eh
Sum of electronic and thermal Free Energies -1665.339313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9481 4.6597 -1.0755 5.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.0452 -175.5347 -171.9143 -4.9050 22.5804 -2.5008

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