GENERAL INFO

Title: 000192442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1473.31196073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1596 2.0020 1.6778 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8841 -173.2943 -164.0944 -5.9620 6.3120 -4.2644

JOB |

Energies

Energy Value Units
SCF Done: -1473.31187629 Eh
Zero-point correction 0.435037 Eh
Thermal correction to Energy 0.460285 Eh
Thermal correction to Enthalpy 0.461229 Eh
Thermal correction to Gibbs Free Energy 0.374920 Eh
Sum of electronic and zero-point Energies -1472.876840 Eh
Sum of electronic and thermal Energies -1472.851592 Eh
Sum of electronic and thermal Enthalpies -1472.850648 Eh
Sum of electronic and thermal Free Energies -1472.936956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0919 -1.7506 -1.9788 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4249 -171.4304 -165.7501 6.8353 -5.3513 -5.1160

Report data Creative Commons License
This HTML file Creative Commons License