GENERAL INFO

Title: 000208944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 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: -1683.83071505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9076 3.8802 2.1709 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1162 -184.8722 -181.2126 -4.0368 22.4235 -10.5934

JOB |

Energies

Energy Value Units
SCF Done: -1683.83062363 Eh
Zero-point correction 0.481552 Eh
Thermal correction to Energy 0.511054 Eh
Thermal correction to Enthalpy 0.511998 Eh
Thermal correction to Gibbs Free Energy 0.415653 Eh
Sum of electronic and zero-point Energies -1683.349072 Eh
Sum of electronic and thermal Energies -1683.319570 Eh
Sum of electronic and thermal Enthalpies -1683.318625 Eh
Sum of electronic and thermal Free Energies -1683.414971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9417 -3.5982 -2.5885 4.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2271 -181.0588 -183.8732 7.1197 -22.9468 -9.6996

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