GENERAL INFO

Title: 000268822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO5S
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: -1528.15218570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0941 -2.7889 0.2963 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2312 -154.3081 -153.4096 6.5251 7.8422 -18.0156

JOB |

Energies

Energy Value Units
SCF Done: -1528.15202325 Eh
Zero-point correction 0.400219 Eh
Thermal correction to Energy 0.427688 Eh
Thermal correction to Enthalpy 0.428632 Eh
Thermal correction to Gibbs Free Energy 0.340415 Eh
Sum of electronic and zero-point Energies -1527.751804 Eh
Sum of electronic and thermal Energies -1527.724335 Eh
Sum of electronic and thermal Enthalpies -1527.723391 Eh
Sum of electronic and thermal Free Energies -1527.811608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3430 -2.4564 0.4831 4.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1345 -147.4142 -161.5607 -2.3606 10.2285 16.5448

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