GENERAL INFO

Title: 000080576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 4 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: -1737.78446200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3062 -0.2659 -1.3451 5.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8982 -159.0636 -177.2840 9.3524 -0.1773 -2.5408

JOB |

Energies

Energy Value Units
SCF Done: -1737.78448990 Eh
Zero-point correction 0.468578 Eh
Thermal correction to Energy 0.501540 Eh
Thermal correction to Enthalpy 0.502485 Eh
Thermal correction to Gibbs Free Energy 0.400002 Eh
Sum of electronic and zero-point Energies -1737.315912 Eh
Sum of electronic and thermal Energies -1737.282949 Eh
Sum of electronic and thermal Enthalpies -1737.282005 Eh
Sum of electronic and thermal Free Energies -1737.384488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2316 0.5177 1.5463 5.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8866 -159.9611 -177.1238 -9.5307 0.4769 -3.6684

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