GENERAL INFO

Title: 000039695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 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: -1570.73501214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4711 -0.5314 -0.3402 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7642 -163.7457 -172.7768 1.6239 -10.7120 1.7590

JOB |

Energies

Energy Value Units
SCF Done: -1570.73497263 Eh
Zero-point correction 0.467581 Eh
Thermal correction to Energy 0.496909 Eh
Thermal correction to Enthalpy 0.497854 Eh
Thermal correction to Gibbs Free Energy 0.405016 Eh
Sum of electronic and zero-point Energies -1570.267391 Eh
Sum of electronic and thermal Energies -1570.238063 Eh
Sum of electronic and thermal Enthalpies -1570.237119 Eh
Sum of electronic and thermal Free Energies -1570.329957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4852 -0.5560 0.1321 2.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1336 -163.3363 -173.9617 0.2700 -10.0209 -0.0503

Report data Creative Commons License
This HTML file Creative Commons License