GENERAL INFO

Title: 000299437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S
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: -1280.68178441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7933 0.5309 5.7446 5.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1589 -124.5517 -145.3671 -1.1949 -12.1008 -1.7844

JOB |

Energies

Energy Value Units
SCF Done: -1280.68166452 Eh
Zero-point correction 0.370702 Eh
Thermal correction to Energy 0.393697 Eh
Thermal correction to Enthalpy 0.394641 Eh
Thermal correction to Gibbs Free Energy 0.317183 Eh
Sum of electronic and zero-point Energies -1280.310963 Eh
Sum of electronic and thermal Energies -1280.287967 Eh
Sum of electronic and thermal Enthalpies -1280.287023 Eh
Sum of electronic and thermal Free Energies -1280.364482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2393 -0.6934 -5.7773 5.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3153 -124.1909 -147.7430 2.3569 9.3301 -1.4138

Report data Creative Commons License
This HTML file Creative Commons License