GENERAL INFO

Title: 000147031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 3 O 3 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: -1568.11629835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2938 -6.5623 1.8140 6.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3357 -182.3144 -166.7239 -5.6147 -1.3489 2.2288

JOB |

Energies

Energy Value Units
SCF Done: -1568.11631306 Eh
Zero-point correction 0.506294 Eh
Thermal correction to Energy 0.535779 Eh
Thermal correction to Enthalpy 0.536723 Eh
Thermal correction to Gibbs Free Energy 0.442983 Eh
Sum of electronic and zero-point Energies -1567.610019 Eh
Sum of electronic and thermal Energies -1567.580534 Eh
Sum of electronic and thermal Enthalpies -1567.579590 Eh
Sum of electronic and thermal Free Energies -1567.673330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2437 6.7070 1.1844 6.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6973 -181.8695 -166.2177 -4.0308 3.3865 -1.5631

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