GENERAL INFO

Title: 000133986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1736.84739133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3981 3.6065 0.6999 5.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4187 -188.6280 -183.7924 -1.5654 10.8595 6.7543

JOB |

Energies

Energy Value Units
SCF Done: -1736.84728765 Eh
Zero-point correction 0.454166 Eh
Thermal correction to Energy 0.482649 Eh
Thermal correction to Enthalpy 0.483594 Eh
Thermal correction to Gibbs Free Energy 0.391054 Eh
Sum of electronic and zero-point Energies -1736.393121 Eh
Sum of electronic and thermal Energies -1736.364638 Eh
Sum of electronic and thermal Enthalpies -1736.363694 Eh
Sum of electronic and thermal Free Energies -1736.456234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7003 -3.3660 0.1216 5.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0627 -183.7887 -186.5873 -0.1453 -12.9581 6.5804

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