GENERAL INFO

Title: 000184427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 5 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: -1492.49191402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0428 -1.4133 1.7614 6.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1849 -162.4054 -155.3986 -36.8848 15.1983 -9.4305

JOB |

Energies

Energy Value Units
SCF Done: -1492.49188588 Eh
Zero-point correction 0.436705 Eh
Thermal correction to Energy 0.465897 Eh
Thermal correction to Enthalpy 0.466841 Eh
Thermal correction to Gibbs Free Energy 0.371330 Eh
Sum of electronic and zero-point Energies -1492.055181 Eh
Sum of electronic and thermal Energies -1492.025989 Eh
Sum of electronic and thermal Enthalpies -1492.025044 Eh
Sum of electronic and thermal Free Energies -1492.120555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0506 0.7881 -2.0910 6.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7370 -164.3979 -151.7332 32.5940 -22.4109 -7.2449

Report data Creative Commons License
This HTML file Creative Commons License