GENERAL INFO

Title: 000186259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 4 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: -1492.22183538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2700 -3.0630 -2.9051 8.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7172 -151.9371 -152.4089 2.2333 18.6197 -8.1662

JOB |

Energies

Energy Value Units
SCF Done: -1492.22189578 Eh
Zero-point correction 0.420731 Eh
Thermal correction to Energy 0.449858 Eh
Thermal correction to Enthalpy 0.450803 Eh
Thermal correction to Gibbs Free Energy 0.356764 Eh
Sum of electronic and zero-point Energies -1491.801165 Eh
Sum of electronic and thermal Energies -1491.772037 Eh
Sum of electronic and thermal Enthalpies -1491.771093 Eh
Sum of electronic and thermal Free Energies -1491.865131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6328 1.6402 -3.1182 8.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0503 -141.6762 -157.8795 2.3222 -8.2661 2.6118

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