GENERAL INFO

Title: 000206234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N3OS
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: -1565.39850787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1193 -0.8804 -1.8068 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9698 -177.2742 -171.0161 0.2966 -3.2951 1.7622

JOB |

Energies

Energy Value Units
SCF Done: -1565.39854692 Eh
Zero-point correction 0.436397 Eh
Thermal correction to Energy 0.461530 Eh
Thermal correction to Enthalpy 0.462474 Eh
Thermal correction to Gibbs Free Energy 0.378871 Eh
Sum of electronic and zero-point Energies -1564.962149 Eh
Sum of electronic and thermal Energies -1564.937017 Eh
Sum of electronic and thermal Enthalpies -1564.936073 Eh
Sum of electronic and thermal Free Energies -1565.019676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1623 1.0750 1.6425 2.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2940 -177.1077 -171.2903 1.1145 2.2940 2.2136

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