GENERAL INFO

Title: 000132760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 6 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: -1849.02238021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6908 4.1403 1.7821 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2471 -210.1350 -186.2212 16.9726 -7.9547 5.8624

JOB |

Energies

Energy Value Units
SCF Done: -1849.02230705 Eh
Zero-point correction 0.450658 Eh
Thermal correction to Energy 0.482635 Eh
Thermal correction to Enthalpy 0.483579 Eh
Thermal correction to Gibbs Free Energy 0.380948 Eh
Sum of electronic and zero-point Energies -1848.571649 Eh
Sum of electronic and thermal Energies -1848.539672 Eh
Sum of electronic and thermal Enthalpies -1848.538728 Eh
Sum of electronic and thermal Free Energies -1848.641359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9527 4.3921 -0.2598 4.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8646 -202.2908 -191.7110 -16.0180 -15.5858 -11.2424

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