GENERAL INFO

Title: 000183417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 6 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: -1605.66645008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4905 2.3694 5.4333 12.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4109 -163.2512 -174.2084 14.3514 20.3108 -14.1760

JOB |

Energies

Energy Value Units
SCF Done: -1605.66639001 Eh
Zero-point correction 0.447489 Eh
Thermal correction to Energy 0.476954 Eh
Thermal correction to Enthalpy 0.477898 Eh
Thermal correction to Gibbs Free Energy 0.384535 Eh
Sum of electronic and zero-point Energies -1605.218901 Eh
Sum of electronic and thermal Energies -1605.189436 Eh
Sum of electronic and thermal Enthalpies -1605.188492 Eh
Sum of electronic and thermal Free Energies -1605.281855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3427 3.1660 2.1900 12.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2450 -161.6240 -166.4481 -12.9613 -16.8964 -10.2071

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