GENERAL INFO

Title: 000174906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 3 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: -1622.42353953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7423 -2.5426 -0.2079 7.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0771 -175.3673 -182.7796 13.5872 1.2421 0.2311

JOB |

Energies

Energy Value Units
SCF Done: -1622.42350046 Eh
Zero-point correction 0.418898 Eh
Thermal correction to Energy 0.445966 Eh
Thermal correction to Enthalpy 0.446910 Eh
Thermal correction to Gibbs Free Energy 0.361002 Eh
Sum of electronic and zero-point Energies -1622.004602 Eh
Sum of electronic and thermal Energies -1621.977534 Eh
Sum of electronic and thermal Enthalpies -1621.976590 Eh
Sum of electronic and thermal Free Energies -1622.062498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7912 2.4033 -0.2941 7.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9110 -175.4457 -182.7314 -12.8252 1.0271 -0.6672

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