GENERAL INFO

Title: 000114333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1244.70766839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7969 2.3073 -1.0082 2.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8462 -131.1241 -139.9353 -0.9149 -2.4563 -3.3784

JOB |

Energies

Energy Value Units
SCF Done: -1244.70767178 Eh
Zero-point correction 0.383936 Eh
Thermal correction to Energy 0.405455 Eh
Thermal correction to Enthalpy 0.406399 Eh
Thermal correction to Gibbs Free Energy 0.335169 Eh
Sum of electronic and zero-point Energies -1244.323736 Eh
Sum of electronic and thermal Energies -1244.302217 Eh
Sum of electronic and thermal Enthalpies -1244.301273 Eh
Sum of electronic and thermal Free Energies -1244.372503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9884 -2.2854 0.8840 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2799 -130.8740 -139.9401 0.8796 3.1383 -2.6675

Report data Creative Commons License
This HTML file Creative Commons License