GENERAL INFO

Title: 000038851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1470.51409597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0283 -2.8242 -2.9639 4.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7060 -164.7939 -148.3940 3.1245 10.4499 -3.6869

JOB |

Energies

Energy Value Units
SCF Done: -1470.51404533 Eh
Zero-point correction 0.341417 Eh
Thermal correction to Energy 0.365855 Eh
Thermal correction to Enthalpy 0.366799 Eh
Thermal correction to Gibbs Free Energy 0.285577 Eh
Sum of electronic and zero-point Energies -1470.172628 Eh
Sum of electronic and thermal Energies -1470.148190 Eh
Sum of electronic and thermal Enthalpies -1470.147246 Eh
Sum of electronic and thermal Free Energies -1470.228469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -2.7390 -2.9362 4.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9678 -162.8214 -148.1001 -6.8651 8.8465 -5.8493

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