GENERAL INFO

Title: 000109317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 Cl 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: -1671.18058945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0147 -7.0810 -0.4240 7.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0252 -146.0556 -150.5218 16.4730 0.6056 -1.1566

JOB |

Energies

Energy Value Units
SCF Done: -1671.18052377 Eh
Zero-point correction 0.402830 Eh
Thermal correction to Energy 0.428079 Eh
Thermal correction to Enthalpy 0.429024 Eh
Thermal correction to Gibbs Free Energy 0.343674 Eh
Sum of electronic and zero-point Energies -1670.777694 Eh
Sum of electronic and thermal Energies -1670.752444 Eh
Sum of electronic and thermal Enthalpies -1670.751500 Eh
Sum of electronic and thermal Free Energies -1670.836850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9412 -5.4726 -0.1009 7.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1448 -130.6752 -150.4087 7.9553 0.0562 -0.3412

Report data Creative Commons License
This HTML file Creative Commons License