GENERAL INFO

Title: 000232019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23NO2S
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: -1605.97466889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3438 5.6142 1.1395 5.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1029 -185.7193 -168.5042 30.5221 3.6041 -10.1726

JOB |

Energies

Energy Value Units
SCF Done: -1605.97467281 Eh
Zero-point correction 0.414336 Eh
Thermal correction to Energy 0.441005 Eh
Thermal correction to Enthalpy 0.441949 Eh
Thermal correction to Gibbs Free Energy 0.353707 Eh
Sum of electronic and zero-point Energies -1605.560336 Eh
Sum of electronic and thermal Energies -1605.533668 Eh
Sum of electronic and thermal Enthalpies -1605.532724 Eh
Sum of electronic and thermal Free Energies -1605.620966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0107 5.4444 0.9722 5.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2006 -178.2472 -168.0162 28.4167 2.9512 -8.4542

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