GENERAL INFO

Title: 000145828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1508.07352581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9838 2.8528 0.0568 6.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4347 -147.2923 -172.2660 -20.9507 -1.0799 -4.9321

JOB |

Energies

Energy Value Units
SCF Done: -1508.07343427 Eh
Zero-point correction 0.400079 Eh
Thermal correction to Energy 0.426451 Eh
Thermal correction to Enthalpy 0.427396 Eh
Thermal correction to Gibbs Free Energy 0.341026 Eh
Sum of electronic and zero-point Energies -1507.673355 Eh
Sum of electronic and thermal Energies -1507.646983 Eh
Sum of electronic and thermal Enthalpies -1507.646039 Eh
Sum of electronic and thermal Free Energies -1507.732408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1363 2.4791 0.3858 6.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2300 -143.8334 -173.0157 -19.5760 -3.6759 -0.9594

Report data Creative Commons License
This HTML file Creative Commons License