GENERAL INFO

Title: 000287045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N3O3S
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: -1676.34991275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9965 -0.7186 -0.4149 6.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.9380 -161.0678 -174.2405 7.6921 5.0269 -15.0616

JOB |

Energies

Energy Value Units
SCF Done: -1676.34983886 Eh
Zero-point correction 0.409064 Eh
Thermal correction to Energy 0.438605 Eh
Thermal correction to Enthalpy 0.439549 Eh
Thermal correction to Gibbs Free Energy 0.346116 Eh
Sum of electronic and zero-point Energies -1675.940775 Eh
Sum of electronic and thermal Energies -1675.911234 Eh
Sum of electronic and thermal Enthalpies -1675.910290 Eh
Sum of electronic and thermal Free Energies -1676.003722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8977 1.0885 0.8244 6.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1217 -153.9999 -183.8677 -14.5198 -8.2566 -5.3500

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