GENERAL INFO

Title: 000286229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO4S
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: -1529.14850172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8378 5.1827 0.5933 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9197 -171.5537 -161.2712 17.6925 3.1283 -1.0628

JOB |

Energies

Energy Value Units
SCF Done: -1529.14849538 Eh
Zero-point correction 0.406720 Eh
Thermal correction to Energy 0.435215 Eh
Thermal correction to Enthalpy 0.436159 Eh
Thermal correction to Gibbs Free Energy 0.342673 Eh
Sum of electronic and zero-point Energies -1528.741775 Eh
Sum of electronic and thermal Energies -1528.713280 Eh
Sum of electronic and thermal Enthalpies -1528.712336 Eh
Sum of electronic and thermal Free Energies -1528.805822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 5.2922 -0.4630 5.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2880 -168.5168 -161.1172 -19.5205 2.7890 -0.1018

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