GENERAL INFO

Title: 000053261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1471.77999007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6398 -1.5372 0.2787 1.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0936 -113.4204 -149.1765 -18.7486 -18.9832 6.2679

JOB |

Energies

Energy Value Units
SCF Done: -1471.77997061 Eh
Zero-point correction 0.363702 Eh
Thermal correction to Energy 0.389466 Eh
Thermal correction to Enthalpy 0.390410 Eh
Thermal correction to Gibbs Free Energy 0.304267 Eh
Sum of electronic and zero-point Energies -1471.416268 Eh
Sum of electronic and thermal Energies -1471.390505 Eh
Sum of electronic and thermal Enthalpies -1471.389561 Eh
Sum of electronic and thermal Free Energies -1471.475703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0131 -1.3266 -0.2550 1.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5407 -133.3953 -147.6438 -29.9090 -3.1501 -19.5013

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