GENERAL INFO

Title: 000151502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1698.58529319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8972 -2.2627 -1.2830 6.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1912 -201.3136 -175.4705 19.3826 3.2927 -3.6629

JOB |

Energies

Energy Value Units
SCF Done: -1698.58521751 Eh
Zero-point correction 0.442779 Eh
Thermal correction to Energy 0.472640 Eh
Thermal correction to Enthalpy 0.473584 Eh
Thermal correction to Gibbs Free Energy 0.376401 Eh
Sum of electronic and zero-point Energies -1698.142439 Eh
Sum of electronic and thermal Energies -1698.112578 Eh
Sum of electronic and thermal Enthalpies -1698.111633 Eh
Sum of electronic and thermal Free Energies -1698.208817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4946 -2.5764 -2.1721 6.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5277 -199.5826 -180.4225 9.2466 5.4179 -11.8163

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