GENERAL INFO

Title: 000185213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.15220177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -2.5809 0.0962 2.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8826 -100.4526 -112.7962 2.3776 -3.1856 -2.5580

JOB |

Energies

Energy Value Units
SCF Done: -1073.15219725 Eh
Zero-point correction 0.320686 Eh
Thermal correction to Energy 0.339889 Eh
Thermal correction to Enthalpy 0.340833 Eh
Thermal correction to Gibbs Free Energy 0.270173 Eh
Sum of electronic and zero-point Energies -1072.831511 Eh
Sum of electronic and thermal Energies -1072.812309 Eh
Sum of electronic and thermal Enthalpies -1072.811364 Eh
Sum of electronic and thermal Free Energies -1072.882025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3616 2.5488 0.2130 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7450 -99.6064 -113.2742 -2.7055 2.5731 -1.3901

Report data Creative Commons License
This HTML file Creative Commons License