GENERAL INFO

Title: 000066429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1472.87171266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0862 1.4105 0.2546 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6871 -136.3191 -156.2358 -9.4250 3.2336 1.6190

JOB |

Energies

Energy Value Units
SCF Done: -1472.87173828 Eh
Zero-point correction 0.389024 Eh
Thermal correction to Energy 0.412628 Eh
Thermal correction to Enthalpy 0.413572 Eh
Thermal correction to Gibbs Free Energy 0.335703 Eh
Sum of electronic and zero-point Energies -1472.482714 Eh
Sum of electronic and thermal Energies -1472.459110 Eh
Sum of electronic and thermal Enthalpies -1472.458166 Eh
Sum of electronic and thermal Free Energies -1472.536036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0624 -1.5014 0.2053 5.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5222 -136.1319 -156.2155 -8.6888 -2.8838 -1.3168

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