GENERAL INFO

Title: 000019392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -1299.97307389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5689 -0.2215 1.7005 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5506 -135.3627 -141.1419 -5.0490 -5.2111 -2.1503

JOB |

Energies

Energy Value Units
SCF Done: -1299.97309664 Eh
Zero-point correction 0.400336 Eh
Thermal correction to Energy 0.423306 Eh
Thermal correction to Enthalpy 0.424250 Eh
Thermal correction to Gibbs Free Energy 0.347123 Eh
Sum of electronic and zero-point Energies -1299.572761 Eh
Sum of electronic and thermal Energies -1299.549791 Eh
Sum of electronic and thermal Enthalpies -1299.548847 Eh
Sum of electronic and thermal Free Energies -1299.625974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6315 -0.2431 -1.6753 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7663 -134.7600 -141.2183 4.1131 -5.6872 1.7611

Report data Creative Commons License
This HTML file Creative Commons License