GENERAL INFO

Title: 000274524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2S
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: -1279.44660539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4301 5.8514 1.2237 6.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1902 -145.8209 -129.5829 18.8114 12.1905 -1.1212

JOB |

Energies

Energy Value Units
SCF Done: -1279.44648366 Eh
Zero-point correction 0.348082 Eh
Thermal correction to Energy 0.368525 Eh
Thermal correction to Enthalpy 0.369469 Eh
Thermal correction to Gibbs Free Energy 0.297935 Eh
Sum of electronic and zero-point Energies -1279.098401 Eh
Sum of electronic and thermal Energies -1279.077959 Eh
Sum of electronic and thermal Enthalpies -1279.077015 Eh
Sum of electronic and thermal Free Energies -1279.148549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6795 5.4822 -2.0999 6.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7195 -139.1933 -134.2632 22.4796 -2.4523 6.0279

Report data Creative Commons License
This HTML file Creative Commons License