GENERAL INFO

Title: 000210409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.52580543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -2.5750 0.5526 2.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3880 -96.6054 -107.8715 7.9274 1.0176 -10.5291

JOB |

Energies

Energy Value Units
SCF Done: -1090.52576926 Eh
Zero-point correction 0.328916 Eh
Thermal correction to Energy 0.348594 Eh
Thermal correction to Enthalpy 0.349538 Eh
Thermal correction to Gibbs Free Energy 0.280033 Eh
Sum of electronic and zero-point Energies -1090.196853 Eh
Sum of electronic and thermal Energies -1090.177175 Eh
Sum of electronic and thermal Enthalpies -1090.176231 Eh
Sum of electronic and thermal Free Energies -1090.245736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 2.6723 -0.3875 2.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2553 -90.6928 -113.7817 6.6534 -2.5689 3.5881

Report data Creative Commons License
This HTML file Creative Commons License