GENERAL INFO

Title: 000071914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 2 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1434.63228120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0535 0.7827 3.1141 15.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2918 -133.2330 -138.8205 5.9789 0.0817 5.5674

JOB |

Energies

Energy Value Units
SCF Done: -1434.63228612 Eh
Zero-point correction 0.435169 Eh
Thermal correction to Energy 0.460395 Eh
Thermal correction to Enthalpy 0.461339 Eh
Thermal correction to Gibbs Free Energy 0.377652 Eh
Sum of electronic and zero-point Energies -1434.197117 Eh
Sum of electronic and thermal Energies -1434.171891 Eh
Sum of electronic and thermal Enthalpies -1434.170947 Eh
Sum of electronic and thermal Free Energies -1434.254634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9760 0.0948 -3.1812 15.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2025 -134.3595 -138.3091 -2.5120 -1.0052 5.9738

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