GENERAL INFO

Title: 000001655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/782
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: -1472.87612464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9950 -1.9631 4.0176 8.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7703 -142.3615 -154.6240 3.2182 -11.1705 4.6138

JOB |

Energies

Energy Value Units
SCF Done: -1472.87614582 Eh
Zero-point correction 0.387925 Eh
Thermal correction to Energy 0.412041 Eh
Thermal correction to Enthalpy 0.412985 Eh
Thermal correction to Gibbs Free Energy 0.332706 Eh
Sum of electronic and zero-point Energies -1472.488221 Eh
Sum of electronic and thermal Energies -1472.464105 Eh
Sum of electronic and thermal Enthalpies -1472.463161 Eh
Sum of electronic and thermal Free Energies -1472.543439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0977 1.7719 -3.9239 8.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0941 -141.9555 -153.8430 -2.3603 7.8093 3.7933

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