GENERAL INFO

Title: 000275031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO2S
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: -1381.39090649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1738 1.7344 -0.2135 1.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9875 -146.8412 -150.3411 2.2665 -3.5754 5.8171

JOB |

Energies

Energy Value Units
SCF Done: -1381.39101590 Eh
Zero-point correction 0.451409 Eh
Thermal correction to Energy 0.475571 Eh
Thermal correction to Enthalpy 0.476515 Eh
Thermal correction to Gibbs Free Energy 0.396105 Eh
Sum of electronic and zero-point Energies -1380.939607 Eh
Sum of electronic and thermal Energies -1380.915445 Eh
Sum of electronic and thermal Enthalpies -1380.914500 Eh
Sum of electronic and thermal Free Energies -1380.994911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4717 -1.4559 -0.8613 1.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9925 -143.2183 -153.6570 0.5205 3.7561 -3.6836

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