GENERAL INFO

Title: 000058017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1321.31499153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6374 -0.7814 1.5158 4.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5098 -134.2030 -144.4972 0.7430 -4.0211 6.0074

JOB |

Energies

Energy Value Units
SCF Done: -1321.31496392 Eh
Zero-point correction 0.424004 Eh
Thermal correction to Energy 0.450331 Eh
Thermal correction to Enthalpy 0.451276 Eh
Thermal correction to Gibbs Free Energy 0.361930 Eh
Sum of electronic and zero-point Energies -1320.890960 Eh
Sum of electronic and thermal Energies -1320.864633 Eh
Sum of electronic and thermal Enthalpies -1320.863688 Eh
Sum of electronic and thermal Free Energies -1320.953034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6600 -0.1005 1.6392 4.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0927 -131.5556 -146.6868 0.9337 -3.3989 1.2109

Report data Creative Commons License
This HTML file Creative Commons License