GENERAL INFO

Title: 000134051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 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: -880.482615663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0262 2.9641 1.1569 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2195 -82.2225 -82.0672 -1.5138 -0.4893 0.3993

JOB |

Energies

Energy Value Units
SCF Done: -880.482604348 Eh
Zero-point correction 0.247938 Eh
Thermal correction to Energy 0.261296 Eh
Thermal correction to Enthalpy 0.262240 Eh
Thermal correction to Gibbs Free Energy 0.207885 Eh
Sum of electronic and zero-point Energies -880.234666 Eh
Sum of electronic and thermal Energies -880.221308 Eh
Sum of electronic and thermal Enthalpies -880.220364 Eh
Sum of electronic and thermal Free Energies -880.274719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2909 2.9162 1.0036 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6943 -81.6148 -82.0401 -0.5394 -0.0312 0.5913

Report data Creative Commons License
This HTML file Creative Commons License