GENERAL INFO

Title: 000275032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO2S
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: -1382.56311282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 1.4966 -2.6661 3.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8281 -157.3496 -151.7774 -2.1961 -0.7484 7.1970

JOB |

Energies

Energy Value Units
SCF Done: -1382.56318424 Eh
Zero-point correction 0.469168 Eh
Thermal correction to Energy 0.495489 Eh
Thermal correction to Enthalpy 0.496434 Eh
Thermal correction to Gibbs Free Energy 0.408680 Eh
Sum of electronic and zero-point Energies -1382.094016 Eh
Sum of electronic and thermal Energies -1382.067695 Eh
Sum of electronic and thermal Enthalpies -1382.066751 Eh
Sum of electronic and thermal Free Energies -1382.154505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3390 1.4402 -2.7023 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8067 -147.6205 -163.0366 1.6142 2.0254 0.9004

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