GENERAL INFO

Title: 000138233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 N 1 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: -1119.32466815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 -3.7412 -1.9936 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1882 -135.2390 -129.1488 -32.7217 -17.0105 -1.7757

JOB |

Energies

Energy Value Units
SCF Done: -1119.32463878 Eh
Zero-point correction 0.465363 Eh
Thermal correction to Energy 0.489447 Eh
Thermal correction to Enthalpy 0.490392 Eh
Thermal correction to Gibbs Free Energy 0.405402 Eh
Sum of electronic and zero-point Energies -1118.859276 Eh
Sum of electronic and thermal Energies -1118.835191 Eh
Sum of electronic and thermal Enthalpies -1118.834247 Eh
Sum of electronic and thermal Free Energies -1118.919237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7284 -4.1560 0.5057 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9168 -131.9497 -128.5691 34.9503 -3.6273 -1.6653

Report data Creative Commons License
This HTML file Creative Commons License