GENERAL INFO

Title: 000180217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -1265.86582782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2276 -3.2831 -4.6238 6.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1411 -139.3663 -142.3957 4.7765 -2.4559 -7.5607

JOB |

Energies

Energy Value Units
SCF Done: -1265.86582227 Eh
Zero-point correction 0.406556 Eh
Thermal correction to Energy 0.430769 Eh
Thermal correction to Enthalpy 0.431713 Eh
Thermal correction to Gibbs Free Energy 0.349579 Eh
Sum of electronic and zero-point Energies -1265.459266 Eh
Sum of electronic and thermal Energies -1265.435053 Eh
Sum of electronic and thermal Enthalpies -1265.434109 Eh
Sum of electronic and thermal Free Energies -1265.516243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5483 3.3902 4.3737 6.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8910 -141.7645 -141.1671 1.2542 1.4785 -6.9781

Report data Creative Commons License
This HTML file Creative Commons License