GENERAL INFO

Title: 000006008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1 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: -1319.88138447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4782 1.9688 -0.8462 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5319 -134.2346 -142.9335 -5.2173 -4.8220 1.6076

JOB |

Energies

Energy Value Units
SCF Done: -1319.88130958 Eh
Zero-point correction 0.387519 Eh
Thermal correction to Energy 0.411301 Eh
Thermal correction to Enthalpy 0.412245 Eh
Thermal correction to Gibbs Free Energy 0.328843 Eh
Sum of electronic and zero-point Energies -1319.493791 Eh
Sum of electronic and thermal Energies -1319.470009 Eh
Sum of electronic and thermal Enthalpies -1319.469065 Eh
Sum of electronic and thermal Free Energies -1319.552466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5539 -1.7063 1.2064 2.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6630 -134.9946 -143.1184 6.3251 3.0824 -0.2949

Report data Creative Commons License
This HTML file Creative Commons License