GENERAL INFO

Title: 000151090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1298.80284326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3392 0.8506 -2.0008 2.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0393 -136.6485 -142.2760 8.6635 6.9748 -5.8484

JOB |

Energies

Energy Value Units
SCF Done: -1298.80266428 Eh
Zero-point correction 0.382949 Eh
Thermal correction to Energy 0.402367 Eh
Thermal correction to Enthalpy 0.403311 Eh
Thermal correction to Gibbs Free Energy 0.333638 Eh
Sum of electronic and zero-point Energies -1298.419715 Eh
Sum of electronic and thermal Energies -1298.400297 Eh
Sum of electronic and thermal Enthalpies -1298.399353 Eh
Sum of electronic and thermal Free Energies -1298.469026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4929 -0.7974 1.9117 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0243 -133.8034 -142.8794 -7.7216 -8.1452 -4.6428

Report data Creative Commons License
This HTML file Creative Commons License