GENERAL INFO

Title: 000148871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 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: -1676.33979105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9077 -0.3880 8.9771 9.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9343 -168.3785 -181.6491 17.4738 35.4161 -16.4642

JOB |

Energies

Energy Value Units
SCF Done: -1676.33970459 Eh
Zero-point correction 0.410973 Eh
Thermal correction to Energy 0.438882 Eh
Thermal correction to Enthalpy 0.439826 Eh
Thermal correction to Gibbs Free Energy 0.350181 Eh
Sum of electronic and zero-point Energies -1675.928732 Eh
Sum of electronic and thermal Energies -1675.900822 Eh
Sum of electronic and thermal Enthalpies -1675.899878 Eh
Sum of electronic and thermal Free Energies -1675.989524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1855 -4.9195 7.4434 9.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3854 -156.8054 -192.9917 2.5130 35.2287 -4.1932

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